1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea

C24H26N2S2 — CID 100650455

IUPAC1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESCC[C@@H](NC(=S)Nc1ccc(CSc2ccccc2)cc1)c1ccc(C)cc1
InChIInChI=1S/C24H26N2S2/c1-3-23(20-13-9-18(2)10-14-20)26-24(27)25-21-15-11-19(12-16-21)17-28-22-7-5-4-6-8-22/h4-16,23H,3,17H2,1-2H3,(H2,25,26,27)/t23-/m1/s1
InChIKeyWNMMZBDDTDFJOX-HSZRJFAPSA-N
MW406.62 g/mol
LogP6.73
Rot. Bonds7

About 1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea

1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (PubChem CID 100650455) has the molecular formula C24H26N2S2 and a molecular weight of 406.62 g/mol. Its IUPAC name is 1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
PubChem CID100650455
Molecular FormulaC24H26N2S2
Molecular Weight406.62 g/mol
Exact Mass406.15
IUPAC Name1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESCC[C@@H](NC(=S)Nc1ccc(CSc2ccccc2)cc1)c1ccc(C)cc1
InChIInChI=1S/C24H26N2S2/c1-3-23(20-13-9-18(2)10-14-20)26-24(27)25-21-15-11-19(12-16-21)17-28-22-7-5-4-6-8-22/h4-16,23H,3,17H2,1-2H3,(H2,25,26,27)/t23-/m1/s1
InChIKeyWNMMZBDDTDFJOX-HSZRJFAPSA-N
XLogP6.73
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.62
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(4-methoxyphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100652076
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100733914
1-[1-(4-methylphenoxy)propan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 133154759
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100646112
1-[(1R)-1-(4-bromophenyl)propyl]-3-(4-methylphenyl)thiourea
CID 8657365
1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 1316504
1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100746717
1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100662034
1-(3,5-dimethylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675396
1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100650624
1-(3,4-dimethylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675395
1-(2-methylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675375

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The IUPAC name of 1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (CID 100650455) is 1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The canonical SMILES for 1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is CC[C@@H](NC(=S)Nc1ccc(CSc2ccccc2)cc1)c1ccc(C)cc1.
What is the InChIKey of 1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The InChIKey is WNMMZBDDTDFJOX-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H26N2S2/c1-3-23(20-13-9-18(2)10-14-20)26-24(27)25-21-15-11-19(12-16-21)17-28-22-7-5-4-6-8-22/h4-16,23H,3,17H2,1-2H3,(H2,25,26,27)/t23-/m1/s1.
What are the key properties of 1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea has a molecular weight of 406.62 g/mol, XLogP of 6.73, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is sourced from PubChem (CID 100650455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).