1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-propan-2-ylcyclopentyl)thiourea

C26H34N2OS — CID 100770632

IUPAC1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-propan-2-ylcyclopentyl)thiourea
SMILESCC(C)C1(NC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)CCCC1
InChIInChI=1S/C26H34N2OS/c1-18(2)26(15-6-7-16-26)28-24(30)27-22-10-8-9-20(17-22)23(29)19-11-13-21(14-12-19)25(3,4)5/h8-14,17-18H,6-7,15-16H2,1-5H3,(H2,27,28,30)
InChIKeyLZWNIKFXXONQSG-UHFFFAOYSA-N
MW422.64 g/mol
LogP6.47
Rot. Bonds5

About 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-propan-2-ylcyclopentyl)thiourea

1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-propan-2-ylcyclopentyl)thiourea (PubChem CID 100770632) has the molecular formula C26H34N2OS and a molecular weight of 422.64 g/mol. Its IUPAC name is 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-propan-2-ylcyclopentyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-propan-2-ylcyclopentyl)thiourea
PubChem CID100770632
Molecular FormulaC26H34N2OS
Molecular Weight422.64 g/mol
Exact Mass422.24
IUPAC Name1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-propan-2-ylcyclopentyl)thiourea
SMILESCC(C)C1(NC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)CCCC1
InChIInChI=1S/C26H34N2OS/c1-18(2)26(15-6-7-16-26)28-24(30)27-22-10-8-9-20(17-22)23(29)19-11-13-21(14-12-19)25(3,4)5/h8-14,17-18H,6-7,15-16H2,1-5H3,(H2,27,28,30)
InChIKeyLZWNIKFXXONQSG-UHFFFAOYSA-N
XLogP6.47
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.64
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-propan-2-ylcyclopentyl)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-methylphenyl)-3-(1-propan-2-ylcyclopentyl)thiourea
CID 100764659
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methylphenyl)ethyl]thiourea
CID 100645106
1-[3-(4-tert-butylbenzoyl)phenyl]-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154929
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100643661
1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-methylpiperidin-4-yl)thiourea
CID 100754936
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756802
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]thiourea
CID 100764227
N-[3-(4-tert-butylbenzoyl)phenyl]-4-fluorobenzamide
CID 19062960
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100712949
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100737360
(2R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonylanilino)propanamide
CID 93487520

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-propan-2-ylcyclopentyl)thiourea?
The IUPAC name of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-propan-2-ylcyclopentyl)thiourea (CID 100770632) is 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-propan-2-ylcyclopentyl)thiourea.
What is the SMILES notation for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-propan-2-ylcyclopentyl)thiourea?
The canonical SMILES for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-propan-2-ylcyclopentyl)thiourea is CC(C)C1(NC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)CCCC1.
What is the InChIKey of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-propan-2-ylcyclopentyl)thiourea?
The InChIKey is LZWNIKFXXONQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2OS/c1-18(2)26(15-6-7-16-26)28-24(30)27-22-10-8-9-20(17-22)23(29)19-11-13-21(14-12-19)25(3,4)5/h8-14,17-18H,6-7,15-16H2,1-5H3,(H2,27,28,30).
What are the key properties of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-propan-2-ylcyclopentyl)thiourea?
1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-propan-2-ylcyclopentyl)thiourea has a molecular weight of 422.64 g/mol, XLogP of 6.47, 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-(1-propan-2-ylcyclopentyl)thiourea is sourced from PubChem (CID 100770632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).