1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea

C27H30N2O2S — CID 100643661

IUPAC1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccc([C@@H](C)NC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C27H30N2O2S/c1-18(19-11-15-24(31-5)16-12-19)28-26(32)29-23-8-6-7-21(17-23)25(30)20-9-13-22(14-10-20)27(2,3)4/h6-18H,1-5H3,(H2,28,29,32)/t18-/m1/s1
InChIKeyGUTMIHMJRWJYIX-GOSISDBHSA-N
MW446.62 g/mol
LogP6.27
Rot. Bonds6

About 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea

1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea (PubChem CID 100643661) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
PubChem CID100643661
Molecular FormulaC27H30N2O2S
Molecular Weight446.62 g/mol
Exact Mass446.20
IUPAC Name1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccc([C@@H](C)NC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C27H30N2O2S/c1-18(19-11-15-24(31-5)16-12-19)28-26(32)29-23-8-6-7-21(17-23)25(30)20-9-13-22(14-10-20)27(2,3)4/h6-18H,1-5H3,(H2,28,29,32)/t18-/m1/s1
InChIKeyGUTMIHMJRWJYIX-GOSISDBHSA-N
XLogP6.27
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea 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

1-[3-(4-tert-butylbenzoyl)phenyl]-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215535
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methylphenyl)ethyl]thiourea
CID 100645106
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]thiourea
CID 100764227
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100712949
ethyl 3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamothioylamino]benzoate
CID 100643341
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea
CID 100755782
1-[1-(4-tert-butylphenyl)ethyl]-3-(3-methoxyphenyl)urea
CID 133204286
1-[3-(4-tert-butylbenzoyl)phenyl]-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154929
1-(4-acetylphenyl)-3-[(1R)-1-(4-tert-butylphenyl)ethyl]thiourea
CID 2209954
methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate
CID 100646498
N-(3-acetylphenyl)-N'-[1-(4-methoxyphenyl)ethyl]oxamide
CID 108510255
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756802

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea (CID 100643661) is 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea is COc1ccc([C@@H](C)NC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1.
What is the InChIKey of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea?
The InChIKey is GUTMIHMJRWJYIX-GOSISDBHSA-N. The full InChI is InChI=1S/C27H30N2O2S/c1-18(19-11-15-24(31-5)16-12-19)28-26(32)29-23-8-6-7-21(17-23)25(30)20-9-13-22(14-10-20)27(2,3)4/h6-18H,1-5H3,(H2,28,29,32)/t18-/m1/s1.
What are the key properties of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea?
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea has a molecular weight of 446.62 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 100643661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).