2-[(4-tert-butylphenyl)methyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]butanethioamide

C23H31FN2O2S2 — CID 11856129

IUPAC2-[(4-tert-butylphenyl)methyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]butanethioamide
SMILESCCC(Cc1ccc(C(C)(C)C)cc1)C(=S)NCc1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H31FN2O2S2/c1-6-18(13-16-7-10-19(11-8-16)23(2,3)4)22(29)25-15-17-9-12-21(20(24)14-17)26-30(5,27)28/h7-12,14,18,26H,6,13,15H2,1-5H3,(H,25,29)
InChIKeyUKWKYWUTVCIBPK-UHFFFAOYSA-N
MW450.65 g/mol
LogP5.18
Rot. Bonds8

About 2-[(4-tert-butylphenyl)methyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]butanethioamide

2-[(4-tert-butylphenyl)methyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]butanethioamide (PubChem CID 11856129) has the molecular formula C23H31FN2O2S2 and a molecular weight of 450.65 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]butanethioamide.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]butanethioamide
PubChem CID11856129
Molecular FormulaC23H31FN2O2S2
Molecular Weight450.65 g/mol
Exact Mass450.18
IUPAC Name2-[(4-tert-butylphenyl)methyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]butanethioamide
SMILESCCC(Cc1ccc(C(C)(C)C)cc1)C(=S)NCc1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H31FN2O2S2/c1-6-18(13-16-7-10-19(11-8-16)23(2,3)4)22(29)25-15-17-9-12-21(20(24)14-17)26-30(5,27)28/h7-12,14,18,26H,6,13,15H2,1-5H3,(H,25,29)
InChIKeyUKWKYWUTVCIBPK-UHFFFAOYSA-N
XLogP5.18
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(4-tert-butylphenyl)methyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]butanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 87895954
CID 87895954
1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
CID 11625640
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
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
2-[4-tert-butyl-2-(trifluoromethyl)phenoxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
CID 69404959
2-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]ethanethioamide
CID 11855579
N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-(4-propan-2-ylphenyl)ethanethioamide
CID 11855580
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
3-(3,4-dimethylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide
CID 11855577
1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(naphthalen-1-ylmethyl)thiourea
CID 11683150

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]butanethioamide?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]butanethioamide (CID 11856129) is 2-[(4-tert-butylphenyl)methyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]butanethioamide.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]butanethioamide?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]butanethioamide is CCC(Cc1ccc(C(C)(C)C)cc1)C(=S)NCc1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]butanethioamide?
The InChIKey is UKWKYWUTVCIBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O2S2/c1-6-18(13-16-7-10-19(11-8-16)23(2,3)4)22(29)25-15-17-9-12-21(20(24)14-17)26-30(5,27)28/h7-12,14,18,26H,6,13,15H2,1-5H3,(H,25,29).
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]butanethioamide?
2-[(4-tert-butylphenyl)methyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]butanethioamide has a molecular weight of 450.65 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]butanethioamide is sourced from PubChem (CID 11856129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).