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

C14H13ClN4OS — CID 125468827

IUPAC1-[(4-aminobenzoyl)amino]-3-(4-chlorophenyl)thiourea
SMILESNc1ccc(C(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H13ClN4OS/c15-10-3-7-12(8-4-10)17-14(21)19-18-13(20)9-1-5-11(16)6-2-9/h1-8H,16H2,(H,18,20)(H2,17,19,21)
InChIKeyLMFARHXYAFLSRN-UHFFFAOYSA-N
MW320.81 g/mol
LogP2.55
Rot. Bonds2

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

1-[(4-aminobenzoyl)amino]-3-(4-chlorophenyl)thiourea (PubChem CID 125468827) has the molecular formula C14H13ClN4OS and a molecular weight of 320.81 g/mol. Its IUPAC name is 1-[(4-aminobenzoyl)amino]-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[(4-aminobenzoyl)amino]-3-(4-chlorophenyl)thiourea
PubChem CID125468827
Molecular FormulaC14H13ClN4OS
Molecular Weight320.81 g/mol
Exact Mass320.05
IUPAC Name1-[(4-aminobenzoyl)amino]-3-(4-chlorophenyl)thiourea
SMILESNc1ccc(C(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H13ClN4OS/c15-10-3-7-12(8-4-10)17-14(21)19-18-13(20)9-1-5-11(16)6-2-9/h1-8H,16H2,(H,18,20)(H2,17,19,21)
InChIKeyLMFARHXYAFLSRN-UHFFFAOYSA-N
XLogP2.55
TPSA79.18 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.81
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-amino-N'-(4-chlorobenzoyl)benzohydrazide
CID 785216
1-(4-chlorophenyl)-3-[(4-cyanobenzoyl)amino]thiourea
CID 9469110
1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea
CID 9469078
1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea
CID 4873620
1-[(3-aminopyrazine-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea
CID 70677465
1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiourea
CID 9469212
1-(4-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 8669499
N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 1100705
N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide
CID 910312
1-(4-chlorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea
CID 9469143
N-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide
CID 87562968
4-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]benzoate
CID 8655301

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminobenzoyl)amino]-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-[(4-aminobenzoyl)amino]-3-(4-chlorophenyl)thiourea (CID 125468827) is 1-[(4-aminobenzoyl)amino]-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[(4-aminobenzoyl)amino]-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[(4-aminobenzoyl)amino]-3-(4-chlorophenyl)thiourea is Nc1ccc(C(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[(4-aminobenzoyl)amino]-3-(4-chlorophenyl)thiourea?
The InChIKey is LMFARHXYAFLSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4OS/c15-10-3-7-12(8-4-10)17-14(21)19-18-13(20)9-1-5-11(16)6-2-9/h1-8H,16H2,(H,18,20)(H2,17,19,21).
What are the key properties of 1-[(4-aminobenzoyl)amino]-3-(4-chlorophenyl)thiourea?
1-[(4-aminobenzoyl)amino]-3-(4-chlorophenyl)thiourea has a molecular weight of 320.81 g/mol, XLogP of 2.55, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminobenzoyl)amino]-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 125468827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).