1-(bromomethyl)-4-tert-butylbenzene;(4-tert-butylphenyl)methyl N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]carbamodithioate;[3-fluoro-4-(methanesulfonamido)phenyl]methylazanium;molecular hydrogen;chloride

C39H54BrClF2N4O4S4 — CID 158585556

IUPAC1-(bromomethyl)-4-tert-butylbenzene;(4-tert-butylphenyl)methyl N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]carbamodithioate;[3-fluoro-4-(methanesulfonamido)phenyl]methylazanium;molecular hydrogen;chloride
SMILESCC(C)(C)c1ccc(CBr)cc1.CC(C)(C)c1ccc(CSC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1.CS(=O)(=O)Nc1ccc(C[NH3+])cc1F.[Cl-].[H][H]
InChIInChI=1S/C20H25FN2O2S3.C11H15Br.C8H11FN2O2S.ClH.H2/c1-20(2,3)16-8-5-14(6-9-16)13-27-19(26)22-12-15-7-10-18(17(21)11-15)23-28(4,24)25;1-11(2,3)10-6-4-9(8-12)5-7-10;1-14(12,13)11-8-3-2-6(5-10)4-7(8)9;;/h5-11,23H,12-13H2,1-4H3,(H,22,26);4-7H,8H2,1-3H3;2-4,11H,5,10H2,1H3;2*1H
InChIKeyAOHDQDWHVBRGQB-UHFFFAOYSA-N
MW924.51 g/mol
LogP5.87
Rot. Bonds10

About 1-(bromomethyl)-4-tert-butylbenzene;(4-tert-butylphenyl)methyl N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]carbamodithioate;[3-fluoro-4-(methanesulfonamido)phenyl]methylazanium;molecular hydrogen;chloride

1-(bromomethyl)-4-tert-butylbenzene;(4-tert-butylphenyl)methyl N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]carbamodithioate;[3-fluoro-4-(methanesulfonamido)phenyl]methylazanium;molecular hydrogen;chloride (PubChem CID 158585556) has the molecular formula C39H54BrClF2N4O4S4 and a molecular weight of 924.51 g/mol. Its IUPAC name is 1-(bromomethyl)-4-tert-butylbenzene;(4-tert-butylphenyl)methyl N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]carbamodithioate;[3-fluoro-4-(methanesulfonamido)phenyl]methylazanium;molecular hydrogen;chloride.

Molecular Properties

Compound Name1-(bromomethyl)-4-tert-butylbenzene;(4-tert-butylphenyl)methyl N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]carbamodithioate;[3-fluoro-4-(methanesulfonamido)phenyl]methylazanium;molecular hydrogen;chloride
PubChem CID158585556
Molecular FormulaC39H54BrClF2N4O4S4
Molecular Weight924.51 g/mol
Exact Mass922.19
IUPAC Name1-(bromomethyl)-4-tert-butylbenzene;(4-tert-butylphenyl)methyl N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]carbamodithioate;[3-fluoro-4-(methanesulfonamido)phenyl]methylazanium;molecular hydrogen;chloride
SMILESCC(C)(C)c1ccc(CBr)cc1.CC(C)(C)c1ccc(CSC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1.CS(=O)(=O)Nc1ccc(C[NH3+])cc1F.[Cl-].[H][H]
InChIInChI=1S/C20H25FN2O2S3.C11H15Br.C8H11FN2O2S.ClH.H2/c1-20(2,3)16-8-5-14(6-9-16)13-27-19(26)22-12-15-7-10-18(17(21)11-15)23-28(4,24)25;1-11(2,3)10-6-4-9(8-12)5-7-10;1-14(12,13)11-8-3-2-6(5-10)4-7(8)9;;/h5-11,23H,12-13H2,1-4H3,(H,22,26);4-7H,8H2,1-3H3;2-4,11H,5,10H2,1H3;2*1H
InChIKeyAOHDQDWHVBRGQB-UHFFFAOYSA-N
XLogP5.87
TPSA132.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.51
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(bromomethyl)-4-tert-butylbenzene;(4-tert-butylphenyl)methyl N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]carbamodithioate;[3-fluoro-4-(methanesulfonamido)phenyl]methylazanium;molecular hydrogen;chloride with MolForge

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Related Compounds

1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
CID 11625640
2-[(4-tert-butylphenyl)methyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]butanethioamide
CID 11856129
3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
CID 44574354
2-(4-tert-butylphenyl)sulfanyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
CID 69383229
2-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]ethanethioamide
CID 11855579
N-[(4-tert-butylphenyl)methyl]-1-[3-fluoro-4-(methanesulfonamido)phenyl]cyclopropane-1-carboxamide
CID 57401678
1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-phenylethyl)thiourea
CID 10156688
(E)-3-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide
CID 11855578
2-[4-tert-butyl-2-(trifluoromethyl)phenoxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
CID 69404959
3-(3,4-dimethylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide
CID 11855577
N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-(4-propan-2-ylphenyl)ethanethioamide
CID 11855580
2-(2-bromo-4-tert-butyl-5-fluorophenoxy)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
CID 24785186

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-tert-butylbenzene;(4-tert-butylphenyl)methyl N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]carbamodithioate;[3-fluoro-4-(methanesulfonamido)phenyl]methylazanium;molecular hydrogen;chloride?
The IUPAC name of 1-(bromomethyl)-4-tert-butylbenzene;(4-tert-butylphenyl)methyl N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]carbamodithioate;[3-fluoro-4-(methanesulfonamido)phenyl]methylazanium;molecular hydrogen;chloride (CID 158585556) is 1-(bromomethyl)-4-tert-butylbenzene;(4-tert-butylphenyl)methyl N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]carbamodithioate;[3-fluoro-4-(methanesulfonamido)phenyl]methylazanium;molecular hydrogen;chloride.
What is the SMILES notation for 1-(bromomethyl)-4-tert-butylbenzene;(4-tert-butylphenyl)methyl N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]carbamodithioate;[3-fluoro-4-(methanesulfonamido)phenyl]methylazanium;molecular hydrogen;chloride?
The canonical SMILES for 1-(bromomethyl)-4-tert-butylbenzene;(4-tert-butylphenyl)methyl N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]carbamodithioate;[3-fluoro-4-(methanesulfonamido)phenyl]methylazanium;molecular hydrogen;chloride is CC(C)(C)c1ccc(CBr)cc1.CC(C)(C)c1ccc(CSC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1.CS(=O)(=O)Nc1ccc(C[NH3+])cc1F.[Cl-].[H][H].
What is the InChIKey of 1-(bromomethyl)-4-tert-butylbenzene;(4-tert-butylphenyl)methyl N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]carbamodithioate;[3-fluoro-4-(methanesulfonamido)phenyl]methylazanium;molecular hydrogen;chloride?
The InChIKey is AOHDQDWHVBRGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O2S3.C11H15Br.C8H11FN2O2S.ClH.H2/c1-20(2,3)16-8-5-14(6-9-16)13-27-19(26)22-12-15-7-10-18(17(21)11-15)23-28(4,24)25;1-11(2,3)10-6-4-9(8-12)5-7-10;1-14(12,13)11-8-3-2-6(5-10)4-7(8)9;;/h5-11,23H,12-13H2,1-4H3,(H,22,26);4-7H,8H2,1-3H3;2-4,11H,5,10H2,1H3;2*1H.
What are the key properties of 1-(bromomethyl)-4-tert-butylbenzene;(4-tert-butylphenyl)methyl N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]carbamodithioate;[3-fluoro-4-(methanesulfonamido)phenyl]methylazanium;molecular hydrogen;chloride?
1-(bromomethyl)-4-tert-butylbenzene;(4-tert-butylphenyl)methyl N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]carbamodithioate;[3-fluoro-4-(methanesulfonamido)phenyl]methylazanium;molecular hydrogen;chloride has a molecular weight of 924.51 g/mol, XLogP of 5.87, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-tert-butylbenzene;(4-tert-butylphenyl)methyl N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]carbamodithioate;[3-fluoro-4-(methanesulfonamido)phenyl]methylazanium;molecular hydrogen;chloride is sourced from PubChem (CID 158585556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).