[(4-methylphenyl)sulfonyl-phenylmethyl]thiourea

C15H16N2O2S2 — CID 86208171

IUPAC[(4-methylphenyl)sulfonyl-phenylmethyl]thiourea
SMILESCc1ccc(S(=O)(=O)C(NC(N)=S)c2ccccc2)cc1
InChIInChI=1S/C15H16N2O2S2/c1-11-7-9-13(10-8-11)21(18,19)14(17-15(16)20)12-5-3-2-4-6-12/h2-10,14H,1H3,(H3,16,17,20)
InChIKeyCHYSINMXLFTHPG-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.30
Rot. Bonds4

About [(4-methylphenyl)sulfonyl-phenylmethyl]thiourea

[(4-methylphenyl)sulfonyl-phenylmethyl]thiourea (PubChem CID 86208171) has the molecular formula C15H16N2O2S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is [(4-methylphenyl)sulfonyl-phenylmethyl]thiourea.

Molecular Properties

Compound Name[(4-methylphenyl)sulfonyl-phenylmethyl]thiourea
PubChem CID86208171
Molecular FormulaC15H16N2O2S2
Molecular Weight320.44 g/mol
Exact Mass320.07
IUPAC Name[(4-methylphenyl)sulfonyl-phenylmethyl]thiourea
SMILESCc1ccc(S(=O)(=O)C(NC(N)=S)c2ccccc2)cc1
InChIInChI=1S/C15H16N2O2S2/c1-11-7-9-13(10-8-11)21(18,19)14(17-15(16)20)12-5-3-2-4-6-12/h2-10,14H,1H3,(H3,16,17,20)
InChIKeyCHYSINMXLFTHPG-UHFFFAOYSA-N
XLogP2.30
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
CID 6917587
4-fluoro-N-[(4-methylphenyl)sulfonyl-phenylmethyl]benzamide
CID 11199940
[(1R)-1-phenylethyl]thiourea
CID 696701
tert-butyl N-[(4-methylphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10193920
2-[(S)-(4-methylphenyl)sulfonyl-phenylmethyl]phenol
CID 177473349
1-methyl-4-[(1R)-3-methyl-1-phenylbut-2-enyl]sulfonylbenzene
CID 138985202
N-[(1R,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 45357622
N-(2-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 75110683
(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanethioamide
CID 102421610
1-benzhydryl-3-(4-methylphenyl)sulfonylurea
CID 1124078
1-methyl-4-(1,3,3-triphenylprop-2-enylsulfonyl)benzene
CID 19869938
ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate
CID 11186213

Frequently Asked Questions

What is the IUPAC name of [(4-methylphenyl)sulfonyl-phenylmethyl]thiourea?
The IUPAC name of [(4-methylphenyl)sulfonyl-phenylmethyl]thiourea (CID 86208171) is [(4-methylphenyl)sulfonyl-phenylmethyl]thiourea.
What is the SMILES notation for [(4-methylphenyl)sulfonyl-phenylmethyl]thiourea?
The canonical SMILES for [(4-methylphenyl)sulfonyl-phenylmethyl]thiourea is Cc1ccc(S(=O)(=O)C(NC(N)=S)c2ccccc2)cc1.
What is the InChIKey of [(4-methylphenyl)sulfonyl-phenylmethyl]thiourea?
The InChIKey is CHYSINMXLFTHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S2/c1-11-7-9-13(10-8-11)21(18,19)14(17-15(16)20)12-5-3-2-4-6-12/h2-10,14H,1H3,(H3,16,17,20).
What are the key properties of [(4-methylphenyl)sulfonyl-phenylmethyl]thiourea?
[(4-methylphenyl)sulfonyl-phenylmethyl]thiourea has a molecular weight of 320.44 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)sulfonyl-phenylmethyl]thiourea is sourced from PubChem (CID 86208171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).