1-(3-chlorophenyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea

C14H13ClN4S — CID 5494177

IUPAC1-(3-chlorophenyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea
SMILESC/C(=N/NC(=S)Nc1cccc(Cl)c1)c1ccccn1
InChIInChI=1S/C14H13ClN4S/c1-10(13-7-2-3-8-16-13)18-19-14(20)17-12-6-4-5-11(15)9-12/h2-9H,1H3,(H2,17,19,20)/b18-10-
InChIKeyQJEQNMXYYQUOAY-ZDLGFXPLSA-N
MW304.81 g/mol
LogP3.45
Rot. Bonds3

About 1-(3-chlorophenyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea

1-(3-chlorophenyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea (PubChem CID 5494177) has the molecular formula C14H13ClN4S and a molecular weight of 304.81 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea
PubChem CID5494177
Molecular FormulaC14H13ClN4S
Molecular Weight304.81 g/mol
Exact Mass304.05
IUPAC Name1-(3-chlorophenyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea
SMILESC/C(=N/NC(=S)Nc1cccc(Cl)c1)c1ccccn1
InChIInChI=1S/C14H13ClN4S/c1-10(13-7-2-3-8-16-13)18-19-14(20)17-12-6-4-5-11(15)9-12/h2-9H,1H3,(H2,17,19,20)/b18-10-
InChIKeyQJEQNMXYYQUOAY-ZDLGFXPLSA-N
XLogP3.45
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.81
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea (CID 5494177) is 1-(3-chlorophenyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea is C/C(=N/NC(=S)Nc1cccc(Cl)c1)c1ccccn1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea?
The InChIKey is QJEQNMXYYQUOAY-ZDLGFXPLSA-N. The full InChI is InChI=1S/C14H13ClN4S/c1-10(13-7-2-3-8-16-13)18-19-14(20)17-12-6-4-5-11(15)9-12/h2-9H,1H3,(H2,17,19,20)/b18-10-.
What are the key properties of 1-(3-chlorophenyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea?
1-(3-chlorophenyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea has a molecular weight of 304.81 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea is sourced from PubChem (CID 5494177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).