1-[[amino(pyridin-2-yl)methylidene]amino]-3-(4-chlorophenyl)thiourea

C13H12ClN5S — CID 5044547

IUPAC1-[[amino(pyridin-2-yl)methylidene]amino]-3-(4-chlorophenyl)thiourea
SMILESNC(=NNC(=S)Nc1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C13H12ClN5S/c14-9-4-6-10(7-5-9)17-13(20)19-18-12(15)11-3-1-2-8-16-11/h1-8H,(H2,15,18)(H2,17,19,20)
InChIKeySKBANRHARUJAJC-UHFFFAOYSA-N
MW305.79 g/mol
LogP2.34
Rot. Bonds3

About 1-[[amino(pyridin-2-yl)methylidene]amino]-3-(4-chlorophenyl)thiourea

1-[[amino(pyridin-2-yl)methylidene]amino]-3-(4-chlorophenyl)thiourea (PubChem CID 5044547) has the molecular formula C13H12ClN5S and a molecular weight of 305.79 g/mol. Its IUPAC name is 1-[[amino(pyridin-2-yl)methylidene]amino]-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[[amino(pyridin-2-yl)methylidene]amino]-3-(4-chlorophenyl)thiourea
PubChem CID5044547
Molecular FormulaC13H12ClN5S
Molecular Weight305.79 g/mol
Exact Mass305.05
IUPAC Name1-[[amino(pyridin-2-yl)methylidene]amino]-3-(4-chlorophenyl)thiourea
SMILESNC(=NNC(=S)Nc1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C13H12ClN5S/c14-9-4-6-10(7-5-9)17-13(20)19-18-12(15)11-3-1-2-8-16-11/h1-8H,(H2,15,18)(H2,17,19,20)
InChIKeySKBANRHARUJAJC-UHFFFAOYSA-N
XLogP2.34
TPSA75.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-Chlorophenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3005038
1-Phenyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3000575
2-Acetylpyridine-(4-phenylthiosemicarbazone)
CID 5479699
1-phenyl-3-[(E)-1-(2-pyridyl)ethylideneamino]thiourea
CID 5369910
N-(3-chloro-4-fluorophenyl)-N'-3-pyridinylthiourea
CID 972091
N-(3-chlorophenyl)-N'-[2-(2-pyridinyl)ethyl]thiourea
CID 881855
1-phenyl-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
CID 6810304
5-(4-chlorophenyl)-4-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
CID 2725868
4-((2,6-Dichlorobenzylidene)amino)-5-(2-pyridinyl)-4H-1,2,4-triazole-3-thiol
CID 6879525
CID 3005734
CID 3005734
1-(2-chlorophenyl)-3-[(E)-1-(2-pyridyl)ethylideneamino]isothiourea
CID 5465923
1-(3-chlorophenyl)-3-[(Z)-1-(2-pyridyl)ethylideneamino]thiourea
CID 5494177

Frequently Asked Questions

What is the IUPAC name of 1-[[amino(pyridin-2-yl)methylidene]amino]-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-[[amino(pyridin-2-yl)methylidene]amino]-3-(4-chlorophenyl)thiourea (CID 5044547) is 1-[[amino(pyridin-2-yl)methylidene]amino]-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[[amino(pyridin-2-yl)methylidene]amino]-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[[amino(pyridin-2-yl)methylidene]amino]-3-(4-chlorophenyl)thiourea is NC(=NNC(=S)Nc1ccc(Cl)cc1)c1ccccn1.
What is the InChIKey of 1-[[amino(pyridin-2-yl)methylidene]amino]-3-(4-chlorophenyl)thiourea?
The InChIKey is SKBANRHARUJAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5S/c14-9-4-6-10(7-5-9)17-13(20)19-18-12(15)11-3-1-2-8-16-11/h1-8H,(H2,15,18)(H2,17,19,20).
What are the key properties of 1-[[amino(pyridin-2-yl)methylidene]amino]-3-(4-chlorophenyl)thiourea?
1-[[amino(pyridin-2-yl)methylidene]amino]-3-(4-chlorophenyl)thiourea has a molecular weight of 305.79 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[amino(pyridin-2-yl)methylidene]amino]-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 5044547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).