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

C27H30N2OS — CID 100645106

IUPAC1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methylphenyl)ethyl]thiourea
SMILESCc1ccc([C@@H](C)NC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C27H30N2OS/c1-18-9-11-20(12-10-18)19(2)28-26(31)29-24-8-6-7-22(17-24)25(30)21-13-15-23(16-14-21)27(3,4)5/h6-17,19H,1-5H3,(H2,28,29,31)/t19-/m1/s1
InChIKeyPFCXGNYRWRWHCG-LJQANCHMSA-N
MW430.62 g/mol
LogP6.57
Rot. Bonds5

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

1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methylphenyl)ethyl]thiourea (PubChem CID 100645106) has the molecular formula C27H30N2OS and a molecular weight of 430.62 g/mol. Its IUPAC name is 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methylphenyl)ethyl]thiourea
PubChem CID100645106
Molecular FormulaC27H30N2OS
Molecular Weight430.62 g/mol
Exact Mass430.21
IUPAC Name1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methylphenyl)ethyl]thiourea
SMILESCc1ccc([C@@H](C)NC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C27H30N2OS/c1-18-9-11-20(12-10-18)19(2)28-26(31)29-24-8-6-7-22(17-24)25(30)21-13-15-23(16-14-21)27(3,4)5/h6-17,19H,1-5H3,(H2,28,29,31)/t19-/m1/s1
InChIKeyPFCXGNYRWRWHCG-LJQANCHMSA-N
XLogP6.57
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.62
LogP ≤ 56.57
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-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100643661
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-methylphenyl)ethyl]carbamothioylamino]benzoate
CID 100644974
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215535
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
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756802
1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(3-nitrophenyl)thiourea
CID 1298535
1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-propan-2-ylcyclopentyl)thiourea
CID 100770632
methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100729887
methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate
CID 100646498

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methylphenyl)ethyl]thiourea?
The IUPAC name of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methylphenyl)ethyl]thiourea (CID 100645106) is 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methylphenyl)ethyl]thiourea?
The canonical SMILES for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methylphenyl)ethyl]thiourea is Cc1ccc([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-methylphenyl)ethyl]thiourea?
The InChIKey is PFCXGNYRWRWHCG-LJQANCHMSA-N. The full InChI is InChI=1S/C27H30N2OS/c1-18-9-11-20(12-10-18)19(2)28-26(31)29-24-8-6-7-22(17-24)25(30)21-13-15-23(16-14-21)27(3,4)5/h6-17,19H,1-5H3,(H2,28,29,31)/t19-/m1/s1.
What are the key properties of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methylphenyl)ethyl]thiourea?
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methylphenyl)ethyl]thiourea has a molecular weight of 430.62 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methylphenyl)ethyl]thiourea is sourced from PubChem (CID 100645106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).