1-[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea

C17H23N3OS — CID 9271864

IUPAC1-[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)NNC(=O)C[C@H]2C=CCC2)cc1
InChIInChI=1S/C17H23N3OS/c1-12(2)14-7-9-15(10-8-14)18-17(22)20-19-16(21)11-13-5-3-4-6-13/h3,5,7-10,12-13H,4,6,11H2,1-2H3,(H,19,21)(H2,18,20,22)/t13-/m0/s1
InChIKeyWWFXZSZBEJWWDJ-ZDUSSCGKSA-N
MW317.46 g/mol
LogP3.48
Rot. Bonds4

About 1-[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea

1-[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 9271864) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID9271864
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name1-[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)NNC(=O)C[C@H]2C=CCC2)cc1
InChIInChI=1S/C17H23N3OS/c1-12(2)14-7-9-15(10-8-14)18-17(22)20-19-16(21)11-13-5-3-4-6-13/h3,5,7-10,12-13H,4,6,11H2,1-2H3,(H,19,21)(H2,18,20,22)/t13-/m0/s1
InChIKeyWWFXZSZBEJWWDJ-ZDUSSCGKSA-N
XLogP3.48
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065898
1-(4-propan-2-ylphenyl)-3-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]amino]thiourea
CID 8969156
1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9157491
propan-2-yl 4-[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]benzoate
CID 31011292
4-[(2-cyclopent-2-en-1-ylacetyl)amino]-N-methylbenzamide
CID 18196739
2-cyclopent-2-en-1-yl-N-[4-(diethylamino)phenyl]acetamide
CID 78809324
1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9158071
ethyl N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamate
CID 7988099
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8617463
1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 17373026
2-cyclopentyl-N-(4-propan-2-ylphenyl)acetamide
CID 11839703
1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9158031

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea (CID 9271864) is 1-[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea is CC(C)c1ccc(NC(=S)NNC(=O)C[C@H]2C=CCC2)cc1.
What is the InChIKey of 1-[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is WWFXZSZBEJWWDJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-12(2)14-7-9-15(10-8-14)18-17(22)20-19-16(21)11-13-5-3-4-6-13/h3,5,7-10,12-13H,4,6,11H2,1-2H3,(H,19,21)(H2,18,20,22)/t13-/m0/s1.
What are the key properties of 1-[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea?
1-[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 317.46 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 9271864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).