1-[(2-chlorobenzoyl)amino]-3-(2-ethylphenyl)thiourea

C16H16ClN3OS — CID 2207717

IUPAC1-[(2-chlorobenzoyl)amino]-3-(2-ethylphenyl)thiourea
SMILESCCc1ccccc1NC(=S)NNC(=O)c1ccccc1Cl
InChIInChI=1S/C16H16ClN3OS/c1-2-11-7-3-6-10-14(11)18-16(22)20-19-15(21)12-8-4-5-9-13(12)17/h3-10H,2H2,1H3,(H,19,21)(H2,18,20,22)
InChIKeyDOIIGBQMOPGION-UHFFFAOYSA-N
MW333.84 g/mol
LogP3.53
Rot. Bonds3

About 1-[(2-chlorobenzoyl)amino]-3-(2-ethylphenyl)thiourea

1-[(2-chlorobenzoyl)amino]-3-(2-ethylphenyl)thiourea (PubChem CID 2207717) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 1-[(2-chlorobenzoyl)amino]-3-(2-ethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2-chlorobenzoyl)amino]-3-(2-ethylphenyl)thiourea
PubChem CID2207717
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name1-[(2-chlorobenzoyl)amino]-3-(2-ethylphenyl)thiourea
SMILESCCc1ccccc1NC(=S)NNC(=O)c1ccccc1Cl
InChIInChI=1S/C16H16ClN3OS/c1-2-11-7-3-6-10-14(11)18-16(22)20-19-15(21)12-8-4-5-9-13(12)17/h3-10H,2H2,1H3,(H,19,21)(H2,18,20,22)
InChIKeyDOIIGBQMOPGION-UHFFFAOYSA-N
XLogP3.53
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.53
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-Benzoyl-4-phenyl-3-thiosemicarbazide
CID 735919
N-(3-chloro-4-methylphenyl)-2-(3-nitrobenzoyl)hydrazine-1-carbothioamide
CID 3486183
1-Benzamido-3-(4-chlorophenyl)thiourea
CID 5202474
N-[(3-chloro-2-methylphenyl)carbamothioyl]benzamide
CID 708499
1-[(2-Chlorobenzoyl)amino]-3-(2-chlorophenyl)thiourea
CID 24819610
N-{[(3-chlorophenyl)amino]carbonylamino}-3-phenylpropanamide
CID 5238384
N-{[(3-chloro-2-methylphenyl)amino]carbonylamino}-3-phenylpropanamide
CID 24819047
N-({[(3-chlorophenyl)amino]thioxomethyl}amino)benzamide
CID 24819125
2-(4-(tert-Butyl)benzoyl)-N-phenylhydrazinecarbothioamide
CID 716888
N-(((4-chlorophenyl)carbamothioyl)amino)-2-phenylacetamide
CID 848934
4-tert-butyl-N-[(3-chloro-2-methylphenyl)carbamothioyl]benzamide
CID 1340630
2-tert-butyl-2-(2-chlorobenzoyl)-N-phenylhydrazinecarboxamide
CID 682785

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorobenzoyl)amino]-3-(2-ethylphenyl)thiourea?
The IUPAC name of 1-[(2-chlorobenzoyl)amino]-3-(2-ethylphenyl)thiourea (CID 2207717) is 1-[(2-chlorobenzoyl)amino]-3-(2-ethylphenyl)thiourea.
What is the SMILES notation for 1-[(2-chlorobenzoyl)amino]-3-(2-ethylphenyl)thiourea?
The canonical SMILES for 1-[(2-chlorobenzoyl)amino]-3-(2-ethylphenyl)thiourea is CCc1ccccc1NC(=S)NNC(=O)c1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorobenzoyl)amino]-3-(2-ethylphenyl)thiourea?
The InChIKey is DOIIGBQMOPGION-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c1-2-11-7-3-6-10-14(11)18-16(22)20-19-15(21)12-8-4-5-9-13(12)17/h3-10H,2H2,1H3,(H,19,21)(H2,18,20,22).
What are the key properties of 1-[(2-chlorobenzoyl)amino]-3-(2-ethylphenyl)thiourea?
1-[(2-chlorobenzoyl)amino]-3-(2-ethylphenyl)thiourea has a molecular weight of 333.84 g/mol, XLogP of 3.53, 3 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-(2-ethylphenyl)thiourea is sourced from PubChem (CID 2207717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).