1-[(S)-(4-methylphenyl)-phenylmethyl]-3-(3-propan-2-yloxyphenyl)thiourea

C24H26N2OS — CID 100661240

IUPAC1-[(S)-(4-methylphenyl)-phenylmethyl]-3-(3-propan-2-yloxyphenyl)thiourea
SMILESCc1ccc([C@@H](NC(=S)Nc2cccc(OC(C)C)c2)c2ccccc2)cc1
InChIInChI=1S/C24H26N2OS/c1-17(2)27-22-11-7-10-21(16-22)25-24(28)26-23(19-8-5-4-6-9-19)20-14-12-18(3)13-15-20/h4-17,23H,1-3H3,(H2,25,26,28)/t23-/m0/s1
InChIKeyITSSIBNJGIKMRY-QHCPKHFHSA-N
MW390.55 g/mol
LogP5.86
Rot. Bonds6

About 1-[(S)-(4-methylphenyl)-phenylmethyl]-3-(3-propan-2-yloxyphenyl)thiourea

1-[(S)-(4-methylphenyl)-phenylmethyl]-3-(3-propan-2-yloxyphenyl)thiourea (PubChem CID 100661240) has the molecular formula C24H26N2OS and a molecular weight of 390.55 g/mol. Its IUPAC name is 1-[(S)-(4-methylphenyl)-phenylmethyl]-3-(3-propan-2-yloxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(S)-(4-methylphenyl)-phenylmethyl]-3-(3-propan-2-yloxyphenyl)thiourea
PubChem CID100661240
Molecular FormulaC24H26N2OS
Molecular Weight390.55 g/mol
Exact Mass390.18
IUPAC Name1-[(S)-(4-methylphenyl)-phenylmethyl]-3-(3-propan-2-yloxyphenyl)thiourea
SMILESCc1ccc([C@@H](NC(=S)Nc2cccc(OC(C)C)c2)c2ccccc2)cc1
InChIInChI=1S/C24H26N2OS/c1-17(2)27-22-11-7-10-21(16-22)25-24(28)26-23(19-8-5-4-6-9-19)20-14-12-18(3)13-15-20/h4-17,23H,1-3H3,(H2,25,26,28)/t23-/m0/s1
InChIKeyITSSIBNJGIKMRY-QHCPKHFHSA-N
XLogP5.86
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 55.86
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-[(R)-(4-methylphenyl)-phenylmethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100661315
1-[(1R)-1-phenylpropyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100649697
1-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934
1-[(R)-(4-methoxyphenyl)-phenylmethyl]-3-(3-methylphenyl)thiourea
CID 9216074
ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100660960
1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216260
1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100747030
1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 100726368
1-(3-chloro-4-methoxyphenyl)-3-[(4-methylphenyl)-phenylmethyl]thiourea
CID 133215781
1-pentan-2-yl-3-(3-propan-2-yloxyphenyl)thiourea
CID 133174482
4-methyl-N-(3-propan-2-yloxyphenyl)benzamide
CID 2989293
1-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8619758

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-methylphenyl)-phenylmethyl]-3-(3-propan-2-yloxyphenyl)thiourea?
The IUPAC name of 1-[(S)-(4-methylphenyl)-phenylmethyl]-3-(3-propan-2-yloxyphenyl)thiourea (CID 100661240) is 1-[(S)-(4-methylphenyl)-phenylmethyl]-3-(3-propan-2-yloxyphenyl)thiourea.
What is the SMILES notation for 1-[(S)-(4-methylphenyl)-phenylmethyl]-3-(3-propan-2-yloxyphenyl)thiourea?
The canonical SMILES for 1-[(S)-(4-methylphenyl)-phenylmethyl]-3-(3-propan-2-yloxyphenyl)thiourea is Cc1ccc([C@@H](NC(=S)Nc2cccc(OC(C)C)c2)c2ccccc2)cc1.
What is the InChIKey of 1-[(S)-(4-methylphenyl)-phenylmethyl]-3-(3-propan-2-yloxyphenyl)thiourea?
The InChIKey is ITSSIBNJGIKMRY-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H26N2OS/c1-17(2)27-22-11-7-10-21(16-22)25-24(28)26-23(19-8-5-4-6-9-19)20-14-12-18(3)13-15-20/h4-17,23H,1-3H3,(H2,25,26,28)/t23-/m0/s1.
What are the key properties of 1-[(S)-(4-methylphenyl)-phenylmethyl]-3-(3-propan-2-yloxyphenyl)thiourea?
1-[(S)-(4-methylphenyl)-phenylmethyl]-3-(3-propan-2-yloxyphenyl)thiourea has a molecular weight of 390.55 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-methylphenyl)-phenylmethyl]-3-(3-propan-2-yloxyphenyl)thiourea is sourced from PubChem (CID 100661240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).