1-(4-chlorophenyl)-3-(1,3-dimethylbenzimidazol-2-ylidene)thiourea

C16H15ClN4S — CID 20521438

IUPAC1-(4-chlorophenyl)-3-(1,3-dimethylbenzimidazol-2-ylidene)thiourea
SMILESCn1c(=NC(=S)Nc2ccc(Cl)cc2)n(C)c2ccccc21
InChIInChI=1S/C16H15ClN4S/c1-20-13-5-3-4-6-14(13)21(2)16(20)19-15(22)18-12-9-7-11(17)8-10-12/h3-10H,1-2H3,(H,18,22)
InChIKeyMOODPJSJCXAJLC-UHFFFAOYSA-N
MW330.84 g/mol
LogP3.47
Rot. Bonds1

About 1-(4-chlorophenyl)-3-(1,3-dimethylbenzimidazol-2-ylidene)thiourea

1-(4-chlorophenyl)-3-(1,3-dimethylbenzimidazol-2-ylidene)thiourea (PubChem CID 20521438) has the molecular formula C16H15ClN4S and a molecular weight of 330.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(1,3-dimethylbenzimidazol-2-ylidene)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(1,3-dimethylbenzimidazol-2-ylidene)thiourea
PubChem CID20521438
Molecular FormulaC16H15ClN4S
Molecular Weight330.84 g/mol
Exact Mass330.07
IUPAC Name1-(4-chlorophenyl)-3-(1,3-dimethylbenzimidazol-2-ylidene)thiourea
SMILESCn1c(=NC(=S)Nc2ccc(Cl)cc2)n(C)c2ccccc21
InChIInChI=1S/C16H15ClN4S/c1-20-13-5-3-4-6-14(13)21(2)16(20)19-15(22)18-12-9-7-11(17)8-10-12/h3-10H,1-2H3,(H,18,22)
InChIKeyMOODPJSJCXAJLC-UHFFFAOYSA-N
XLogP3.47
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
1-(4-chlorophenyl)-3-(2-hydroxy-1-methylindol-3-yl)iminourea
CID 135443748
1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-methylphenyl)thiourea
CID 4116957
1-(4-chlorophenyl)-3-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)thiourea
CID 16654102
(3E)-1-(4-chlorophenyl)-3-[2,3-dihydroindol-1-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea
CID 45027433
1-(3,5-dimethyl-1,3-thiazolidin-2-ylidene)-3-phenylthiourea
CID 3310757
1-[(5R)-3,5-dimethyl-1,3-thiazolidin-2-ylidene]-3-phenylthiourea
CID 749063
(1E)-1-[amino-(2-cyclohexylidenehydrazinyl)methylidene]-3-(4-chlorophenyl)thiourea
CID 46933857
3-(4-chlorophenyl)-1,1-dimethylthiourea;hydroiodide
CID 118931463
(2S,6S)-N-(4-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 40642609
1-(1-hydroxy-4-pyridinylidene)-3-phenylthiourea
CID 134114156
N-(4-chlorophenyl)-2-(9-methylcarbazol-2-yl)sulfanylacetamide
CID 165018533

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(1,3-dimethylbenzimidazol-2-ylidene)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(1,3-dimethylbenzimidazol-2-ylidene)thiourea (CID 20521438) is 1-(4-chlorophenyl)-3-(1,3-dimethylbenzimidazol-2-ylidene)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(1,3-dimethylbenzimidazol-2-ylidene)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(1,3-dimethylbenzimidazol-2-ylidene)thiourea is Cn1c(=NC(=S)Nc2ccc(Cl)cc2)n(C)c2ccccc21.
What is the InChIKey of 1-(4-chlorophenyl)-3-(1,3-dimethylbenzimidazol-2-ylidene)thiourea?
The InChIKey is MOODPJSJCXAJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4S/c1-20-13-5-3-4-6-14(13)21(2)16(20)19-15(22)18-12-9-7-11(17)8-10-12/h3-10H,1-2H3,(H,18,22).
What are the key properties of 1-(4-chlorophenyl)-3-(1,3-dimethylbenzimidazol-2-ylidene)thiourea?
1-(4-chlorophenyl)-3-(1,3-dimethylbenzimidazol-2-ylidene)thiourea has a molecular weight of 330.84 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(1,3-dimethylbenzimidazol-2-ylidene)thiourea is sourced from PubChem (CID 20521438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).