1-[(2-chlorobenzoyl)amino]-3-phenylthiourea

C14H12ClN3OS — CID 720612

IUPAC1-[(2-chlorobenzoyl)amino]-3-phenylthiourea
SMILESO=C(NNC(=S)Nc1ccccc1)c1ccccc1Cl
InChIInChI=1S/C14H12ClN3OS/c15-12-9-5-4-8-11(12)13(19)17-18-14(20)16-10-6-2-1-3-7-10/h1-9H,(H,17,19)(H2,16,18,20)
InChIKeyFKXRHAYHYKFGNX-UHFFFAOYSA-N
MW305.79 g/mol
LogP2.97
Rot. Bonds2

About 1-[(2-chlorobenzoyl)amino]-3-phenylthiourea

1-[(2-chlorobenzoyl)amino]-3-phenylthiourea (PubChem CID 720612) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is 1-[(2-chlorobenzoyl)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(2-chlorobenzoyl)amino]-3-phenylthiourea
PubChem CID720612
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name1-[(2-chlorobenzoyl)amino]-3-phenylthiourea
SMILESO=C(NNC(=S)Nc1ccccc1)c1ccccc1Cl
InChIInChI=1S/C14H12ClN3OS/c15-12-9-5-4-8-11(12)13(19)17-18-14(20)16-10-6-2-1-3-7-10/h1-9H,(H,17,19)(H2,16,18,20)
InChIKeyFKXRHAYHYKFGNX-UHFFFAOYSA-N
XLogP2.97
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 52.97
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-[(2-chlorobenzoyl)amino]-3-phenylurea
CID 904342
1-(4-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 8669499
1-(3-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 155517349
2-[[(4-methylphenyl)carbamothioylamino]carbamoyl]benzoic acid
CID 730744
1-[(2-chlorobenzoyl)amino]-3-(2-methoxyphenyl)thiourea
CID 2796729
1-[(2-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 4873618
1-[(2-acetylpyridine-3-carbonyl)amino]-3-phenylthiourea
CID 88646511
1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea
CID 102154024
1-(2-chlorophenyl)-3-[(2,4-dichlorobenzoyl)amino]thiourea
CID 13329340
N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide
CID 910312
1-(cyclopropanecarbonylamino)-3-phenylthiourea
CID 680998
1-(4-chlorophenyl)-3-[[2-(difluoromethoxy)benzoyl]amino]thiourea
CID 998417

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorobenzoyl)amino]-3-phenylthiourea?
The IUPAC name of 1-[(2-chlorobenzoyl)amino]-3-phenylthiourea (CID 720612) is 1-[(2-chlorobenzoyl)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(2-chlorobenzoyl)amino]-3-phenylthiourea?
The canonical SMILES for 1-[(2-chlorobenzoyl)amino]-3-phenylthiourea is O=C(NNC(=S)Nc1ccccc1)c1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorobenzoyl)amino]-3-phenylthiourea?
The InChIKey is FKXRHAYHYKFGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c15-12-9-5-4-8-11(12)13(19)17-18-14(20)16-10-6-2-1-3-7-10/h1-9H,(H,17,19)(H2,16,18,20).
What are the key properties of 1-[(2-chlorobenzoyl)amino]-3-phenylthiourea?
1-[(2-chlorobenzoyl)amino]-3-phenylthiourea has a molecular weight of 305.79 g/mol, XLogP of 2.97, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorobenzoyl)amino]-3-phenylthiourea is sourced from PubChem (CID 720612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).