1-(3-chlorophenyl)-3-[(E)-1-pyridin-2-ylpropylideneamino]thiourea

C15H15ClN4S — CID 90674544

IUPAC1-(3-chlorophenyl)-3-[(E)-1-pyridin-2-ylpropylideneamino]thiourea
SMILESCC/C(=N\NC(=S)Nc1cccc(Cl)c1)c1ccccn1
InChIInChI=1S/C15H15ClN4S/c1-2-13(14-8-3-4-9-17-14)19-20-15(21)18-12-7-5-6-11(16)10-12/h3-10H,2H2,1H3,(H2,18,20,21)/b19-13+
InChIKeyRBPRBMHFHVLCEH-CPNJWEJPSA-N
MW318.83 g/mol
LogP3.84
Rot. Bonds4

About 1-(3-chlorophenyl)-3-[(E)-1-pyridin-2-ylpropylideneamino]thiourea

1-(3-chlorophenyl)-3-[(E)-1-pyridin-2-ylpropylideneamino]thiourea (PubChem CID 90674544) has the molecular formula C15H15ClN4S and a molecular weight of 318.83 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(E)-1-pyridin-2-ylpropylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(E)-1-pyridin-2-ylpropylideneamino]thiourea
PubChem CID90674544
Molecular FormulaC15H15ClN4S
Molecular Weight318.83 g/mol
Exact Mass318.07
IUPAC Name1-(3-chlorophenyl)-3-[(E)-1-pyridin-2-ylpropylideneamino]thiourea
SMILESCC/C(=N\NC(=S)Nc1cccc(Cl)c1)c1ccccn1
InChIInChI=1S/C15H15ClN4S/c1-2-13(14-8-3-4-9-17-14)19-20-15(21)18-12-7-5-6-11(16)10-12/h3-10H,2H2,1H3,(H2,18,20,21)/b19-13+
InChIKeyRBPRBMHFHVLCEH-CPNJWEJPSA-N
XLogP3.84
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 53.84
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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Related Compounds

1-(3-chlorophenyl)-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 3005029
1-(3-chlorophenyl)-3-[1-[6-[N-[(3-chlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea
CID 3005049
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568
[2-(3-chloroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 1088651
1-(4-ethylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
CID 5367269
1-(3-chlorophenyl)-3-[(4-methylphenyl)methylideneamino]thiourea
CID 75087498
O-(2-pyridin-2-ylethyl) N-(3-chlorophenyl)carbamothioate
CID 44560122
[(E)-[phenyl(pyridin-2-yl)methylidene]amino] N-(3-chlorophenyl)carbamate
CID 5340619
1-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea
CID 3813844
copper 1-ethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50910440
1-carbamothioyl-3-(3-chlorophenyl)thiourea
CID 12932383
1-[(3-bromophenyl)methylideneamino]-3-(3-chlorophenyl)thiourea
CID 75087413

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(E)-1-pyridin-2-ylpropylideneamino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(E)-1-pyridin-2-ylpropylideneamino]thiourea (CID 90674544) is 1-(3-chlorophenyl)-3-[(E)-1-pyridin-2-ylpropylideneamino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(E)-1-pyridin-2-ylpropylideneamino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(E)-1-pyridin-2-ylpropylideneamino]thiourea is CC/C(=N\NC(=S)Nc1cccc(Cl)c1)c1ccccn1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(E)-1-pyridin-2-ylpropylideneamino]thiourea?
The InChIKey is RBPRBMHFHVLCEH-CPNJWEJPSA-N. The full InChI is InChI=1S/C15H15ClN4S/c1-2-13(14-8-3-4-9-17-14)19-20-15(21)18-12-7-5-6-11(16)10-12/h3-10H,2H2,1H3,(H2,18,20,21)/b19-13+.
What are the key properties of 1-(3-chlorophenyl)-3-[(E)-1-pyridin-2-ylpropylideneamino]thiourea?
1-(3-chlorophenyl)-3-[(E)-1-pyridin-2-ylpropylideneamino]thiourea has a molecular weight of 318.83 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(E)-1-pyridin-2-ylpropylideneamino]thiourea is sourced from PubChem (CID 90674544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).