1-(2-chlorophenyl)-3-cyanothiourea

C8H6ClN3S — CID 11769784

IUPAC1-(2-chlorophenyl)-3-cyanothiourea
SMILESN#CNC(=S)Nc1ccccc1Cl
InChIInChI=1S/C8H6ClN3S/c9-6-3-1-2-4-7(6)12-8(13)11-5-10/h1-4H,(H2,11,12,13)
InChIKeyBXJUVBBNVKTBLQ-UHFFFAOYSA-N
MW211.68 g/mol
LogP2.11
Rot. Bonds1

About 1-(2-chlorophenyl)-3-cyanothiourea

1-(2-chlorophenyl)-3-cyanothiourea (PubChem CID 11769784) has the molecular formula C8H6ClN3S and a molecular weight of 211.68 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-cyanothiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-cyanothiourea
PubChem CID11769784
Molecular FormulaC8H6ClN3S
Molecular Weight211.68 g/mol
Exact Mass211.00
IUPAC Name1-(2-chlorophenyl)-3-cyanothiourea
SMILESN#CNC(=S)Nc1ccccc1Cl
InChIInChI=1S/C8H6ClN3S/c9-6-3-1-2-4-7(6)12-8(13)11-5-10/h1-4H,(H2,11,12,13)
InChIKeyBXJUVBBNVKTBLQ-UHFFFAOYSA-N
XLogP2.11
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.68
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-1H-indol-7-yl)-3-cyanothiourea
CID 25158428
2-[(2-chlorophenyl)carbamothioylamino]benzenethiolate
CID 6932852
1-(4-chlorophenyl)-3-cyanothiourea
CID 11805994
1-(2-chlorophenyl)-3-[2-(hydroxymethyl)phenyl]thiourea
CID 23737685
O-methyl N-(2-chlorophenyl)carbamothioate
CID 2741365
N-[(2-chlorophenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 732169
1-(2-chlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea
CID 134100877
1-(2-chlorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364910
N'-(2-chlorophenyl)-N-(4-cyanophenyl)oxamide
CID 108500274
(Z)-N-(2-chlorophenyl)-2-cyano-3-hydroxybut-2-enamide
CID 54683944
1-(2-chlorophenyl)-3-(2-hydroxy-5-methylphenyl)thiourea
CID 17285028
1-(2-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 2444446

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-cyanothiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-cyanothiourea (CID 11769784) is 1-(2-chlorophenyl)-3-cyanothiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-cyanothiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-cyanothiourea is N#CNC(=S)Nc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-cyanothiourea?
The InChIKey is BXJUVBBNVKTBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3S/c9-6-3-1-2-4-7(6)12-8(13)11-5-10/h1-4H,(H2,11,12,13).
What are the key properties of 1-(2-chlorophenyl)-3-cyanothiourea?
1-(2-chlorophenyl)-3-cyanothiourea has a molecular weight of 211.68 g/mol, XLogP of 2.11, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-cyanothiourea is sourced from PubChem (CID 11769784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).