1-(4-chlorophenyl)-3-cyanothiourea

C8H6ClN3S — CID 11805994

IUPAC1-(4-chlorophenyl)-3-cyanothiourea
SMILESN#CNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C8H6ClN3S/c9-6-1-3-7(4-2-6)12-8(13)11-5-10/h1-4H,(H2,11,12,13)
InChIKeyXJBQJZPJMFGSFM-UHFFFAOYSA-N
MW211.68 g/mol
LogP2.11
Rot. Bonds1

About 1-(4-chlorophenyl)-3-cyanothiourea

1-(4-chlorophenyl)-3-cyanothiourea (PubChem CID 11805994) has the molecular formula C8H6ClN3S and a molecular weight of 211.68 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-cyanothiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-cyanothiourea
PubChem CID11805994
Molecular FormulaC8H6ClN3S
Molecular Weight211.68 g/mol
Exact Mass211.00
IUPAC Name1-(4-chlorophenyl)-3-cyanothiourea
SMILESN#CNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C8H6ClN3S/c9-6-1-3-7(4-2-6)12-8(13)11-5-10/h1-4H,(H2,11,12,13)
InChIKeyXJBQJZPJMFGSFM-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

sodium 1-cyano-3-(4-methylphenyl)thiourea
CID 18351918
1-cyano-3-pyridin-4-ylthiourea
CID 13358277
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CID 18982691
1-(2-chlorophenyl)-3-cyanothiourea
CID 11769784
1-(aminomethyl)-3-(4-chlorophenyl)thiourea
CID 57365425
1-(4-chlorophenyl)-3-[(4-cyanobenzoyl)amino]thiourea
CID 9469110
1-(4-chlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea
CID 87654754
1-(4-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 1481336
1-(4-chlorophenyl)-3-pentan-3-ylthiourea
CID 8669297
1-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)thiourea
CID 4638473
1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)thiourea
CID 87655959
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-cyanothiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-cyanothiourea (CID 11805994) is 1-(4-chlorophenyl)-3-cyanothiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-cyanothiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-cyanothiourea is N#CNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-cyanothiourea?
The InChIKey is XJBQJZPJMFGSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3S/c9-6-1-3-7(4-2-6)12-8(13)11-5-10/h1-4H,(H2,11,12,13).
What are the key properties of 1-(4-chlorophenyl)-3-cyanothiourea?
1-(4-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-(4-chlorophenyl)-3-cyanothiourea is sourced from PubChem (CID 11805994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).