1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea

C18H20ClN3OS — CID 4873620

IUPAC1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea
SMILESCCCCc1ccc(NC(=S)NNC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H20ClN3OS/c1-2-3-4-13-5-11-16(12-6-13)20-18(24)22-21-17(23)14-7-9-15(19)10-8-14/h5-12H,2-4H2,1H3,(H,21,23)(H2,20,22,24)
InChIKeyPQOOQFAJMBYWBT-UHFFFAOYSA-N
MW361.90 g/mol
LogP4.31
Rot. Bonds5

About 1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea

1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea (PubChem CID 4873620) has the molecular formula C18H20ClN3OS and a molecular weight of 361.90 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea
PubChem CID4873620
Molecular FormulaC18H20ClN3OS
Molecular Weight361.90 g/mol
Exact Mass361.10
IUPAC Name1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea
SMILESCCCCc1ccc(NC(=S)NNC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H20ClN3OS/c1-2-3-4-13-5-11-16(12-6-13)20-18(24)22-21-17(23)14-7-9-15(19)10-8-14/h5-12H,2-4H2,1H3,(H,21,23)(H2,20,22,24)
InChIKeyPQOOQFAJMBYWBT-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-butylbenzoyl)amino]-3-(3-chlorophenyl)thiourea
CID 9088059
1-[(4-butylbenzoyl)amino]-3-(2-fluorophenyl)thiourea
CID 9085190
N'-(4-chlorobenzoyl)-4-propylbenzohydrazide
CID 765467
1-[(4-aminobenzoyl)amino]-3-(4-chlorophenyl)thiourea
CID 125468827
N-[4-[[[2-(4-chlorophenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 4937156
1-(4-butylphenyl)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]thiourea
CID 26263060
1-(4-butylphenyl)-3-[(2-chloro-5-nitrobenzoyl)amino]thiourea
CID 9160465
1-(4-chlorophenyl)-3-[(4-cyanobenzoyl)amino]thiourea
CID 9469110
1-(4-butylphenyl)-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
CID 8618159
N-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 4090425
1-(4-butylphenyl)-3-(pyridine-4-carbonylamino)urea
CID 86577325
1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea
CID 9469078

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea (CID 4873620) is 1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea is CCCCc1ccc(NC(=S)NNC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea?
The InChIKey is PQOOQFAJMBYWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3OS/c1-2-3-4-13-5-11-16(12-6-13)20-18(24)22-21-17(23)14-7-9-15(19)10-8-14/h5-12H,2-4H2,1H3,(H,21,23)(H2,20,22,24).
What are the key properties of 1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea?
1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]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-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea is sourced from PubChem (CID 4873620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).