1-[(4-butylbenzoyl)amino]-3-(3-chlorophenyl)thiourea

C18H20ClN3OS — CID 9088059

IUPAC1-[(4-butylbenzoyl)amino]-3-(3-chlorophenyl)thiourea
SMILESCCCCc1ccc(C(=O)NNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H20ClN3OS/c1-2-3-5-13-8-10-14(11-9-13)17(23)21-22-18(24)20-16-7-4-6-15(19)12-16/h4,6-12H,2-3,5H2,1H3,(H,21,23)(H2,20,22,24)
InChIKeyIWMWPNFZNPGWTE-UHFFFAOYSA-N
MW361.90 g/mol
LogP4.31
Rot. Bonds5

About 1-[(4-butylbenzoyl)amino]-3-(3-chlorophenyl)thiourea

1-[(4-butylbenzoyl)amino]-3-(3-chlorophenyl)thiourea (PubChem CID 9088059) has the molecular formula C18H20ClN3OS and a molecular weight of 361.90 g/mol. Its IUPAC name is 1-[(4-butylbenzoyl)amino]-3-(3-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[(4-butylbenzoyl)amino]-3-(3-chlorophenyl)thiourea
PubChem CID9088059
Molecular FormulaC18H20ClN3OS
Molecular Weight361.90 g/mol
Exact Mass361.10
IUPAC Name1-[(4-butylbenzoyl)amino]-3-(3-chlorophenyl)thiourea
SMILESCCCCc1ccc(C(=O)NNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H20ClN3OS/c1-2-3-5-13-8-10-14(11-9-13)17(23)21-22-18(24)20-16-7-4-6-15(19)12-16/h4,6-12H,2-3,5H2,1H3,(H,21,23)(H2,20,22,24)
InChIKeyIWMWPNFZNPGWTE-UHFFFAOYSA-N
XLogP4.31
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.90
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea
CID 4873620
1-(3-chlorophenyl)-3-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]thiourea
CID 9480240
1-(3-chlorophenyl)-3-[(4-methylsulfanylbenzoyl)amino]thiourea
CID 8638013
1-(3-chlorophenyl)-3-[(3-ethoxy-4-propoxybenzoyl)amino]thiourea
CID 9480076
1-[3-(4-tert-butylphenyl)propanoylamino]-3-(3-chlorophenyl)thiourea
CID 9376702
1-[(4-butylbenzoyl)amino]-3-(2-fluorophenyl)thiourea
CID 9085190
1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 9480196
N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]pentanamide
CID 4940346
1-(3-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 155517349
4-butyl-N-(3,4-dichlorophenyl)benzamide
CID 3618565
1-(4-butylphenyl)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]thiourea
CID 26263060
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butylbenzoyl)amino]-3-(3-chlorophenyl)thiourea?
The IUPAC name of 1-[(4-butylbenzoyl)amino]-3-(3-chlorophenyl)thiourea (CID 9088059) is 1-[(4-butylbenzoyl)amino]-3-(3-chlorophenyl)thiourea.
What is the SMILES notation for 1-[(4-butylbenzoyl)amino]-3-(3-chlorophenyl)thiourea?
The canonical SMILES for 1-[(4-butylbenzoyl)amino]-3-(3-chlorophenyl)thiourea is CCCCc1ccc(C(=O)NNC(=S)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-[(4-butylbenzoyl)amino]-3-(3-chlorophenyl)thiourea?
The InChIKey is IWMWPNFZNPGWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3OS/c1-2-3-5-13-8-10-14(11-9-13)17(23)21-22-18(24)20-16-7-4-6-15(19)12-16/h4,6-12H,2-3,5H2,1H3,(H,21,23)(H2,20,22,24).
What are the key properties of 1-[(4-butylbenzoyl)amino]-3-(3-chlorophenyl)thiourea?
1-[(4-butylbenzoyl)amino]-3-(3-chlorophenyl)thiourea has a molecular weight of 361.90 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butylbenzoyl)amino]-3-(3-chlorophenyl)thiourea is sourced from PubChem (CID 9088059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).