1-[(4-tert-butylphenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]thiourea

C20H27N3O2S2 — CID 59088037

IUPAC1-[(4-tert-butylphenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]thiourea
SMILESCC(C)(C)c1ccc(CNC(=S)NCc2ccccc2NS(C)(=O)=O)cc1
InChIInChI=1S/C20H27N3O2S2/c1-20(2,3)17-11-9-15(10-12-17)13-21-19(26)22-14-16-7-5-6-8-18(16)23-27(4,24)25/h5-12,23H,13-14H2,1-4H3,(H2,21,22,26)
InChIKeyMOIMIASFGKXPFU-UHFFFAOYSA-N
MW405.59 g/mol
LogP3.52
Rot. Bonds6

About 1-[(4-tert-butylphenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]thiourea

1-[(4-tert-butylphenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]thiourea (PubChem CID 59088037) has the molecular formula C20H27N3O2S2 and a molecular weight of 405.59 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]thiourea
PubChem CID59088037
Molecular FormulaC20H27N3O2S2
Molecular Weight405.59 g/mol
Exact Mass405.15
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]thiourea
SMILESCC(C)(C)c1ccc(CNC(=S)NCc2ccccc2NS(C)(=O)=O)cc1
InChIInChI=1S/C20H27N3O2S2/c1-20(2,3)17-11-9-15(10-12-17)13-21-19(26)22-14-16-7-5-6-8-18(16)23-27(4,24)25/h5-12,23H,13-14H2,1-4H3,(H2,21,22,26)
InChIKeyMOIMIASFGKXPFU-UHFFFAOYSA-N
XLogP3.52
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-tert-butylphenyl)methyl]-3-[[2-fluoro-5-(methanesulfonamido)phenyl]methyl]thiourea
CID 59088078
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420592
2-(4-tert-butylphenyl)sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide
CID 55711321
1-benzyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 110953016
4-(4-tert-butylphenoxy)-N-[[2-(methanesulfonamido)phenyl]methyl]butanamide
CID 55711441
1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(naphthalen-1-ylmethyl)thiourea
CID 11683150
5-[1-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]-2-(methanesulfonamido)benzoic acid
CID 11190458
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295295
1-[[4-tert-butyl-2-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]thiourea
CID 10277449
3-(4-tert-butylphenyl)-N-[[4-(methanesulfonamido)phenyl]methyl]propanethioamide
CID 11855045
2-[2-(methanesulfonamido)phenyl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 86934968
1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
CID 11625640

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]thiourea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]thiourea (CID 59088037) is 1-[(4-tert-butylphenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]thiourea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]thiourea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]thiourea is CC(C)(C)c1ccc(CNC(=S)NCc2ccccc2NS(C)(=O)=O)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]thiourea?
The InChIKey is MOIMIASFGKXPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S2/c1-20(2,3)17-11-9-15(10-12-17)13-21-19(26)22-14-16-7-5-6-8-18(16)23-27(4,24)25/h5-12,23H,13-14H2,1-4H3,(H2,21,22,26).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]thiourea?
1-[(4-tert-butylphenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]thiourea has a molecular weight of 405.59 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]thiourea is sourced from PubChem (CID 59088037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).