1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea

C16H18N4OS — CID 9176321

IUPAC1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C(/C)c2cccnc2)cc1
InChIInChI=1S/C16H18N4OS/c1-12(14-4-3-9-17-11-14)19-20-16(22)18-10-13-5-7-15(21-2)8-6-13/h3-9,11H,10H2,1-2H3,(H2,18,20,22)/b19-12-
InChIKeyVDCWAQQWRKSGLG-UNOMPAQXSA-N
MW314.41 g/mol
LogP2.48
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea

1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea (PubChem CID 9176321) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
PubChem CID9176321
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C(/C)c2cccnc2)cc1
InChIInChI=1S/C16H18N4OS/c1-12(14-4-3-9-17-11-14)19-20-16(22)18-10-13-5-7-15(21-2)8-6-13/h3-9,11H,10H2,1-2H3,(H2,18,20,22)/b19-12-
InChIKeyVDCWAQQWRKSGLG-UNOMPAQXSA-N
XLogP2.48
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzyl-3-[(Z)-1-(3-methoxyphenyl)ethylideneamino]thiourea
CID 7933855
N-[3-[(Z)-N-[(4-methoxyphenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]phenyl]acetamide
CID 9176380
1-(3,4-dimethoxyphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
CID 6035476
1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-ylmethylideneamino)thiourea
CID 919906
1-benzyl-3-[1-(2,5-dimethoxyphenyl)ethylideneamino]thiourea
CID 4066207
N-[2-[(4-methoxyphenyl)methylamino]ethyl]pyridine-3-carboxamide
CID 4238549
1-benzyl-3-[1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 4595010
1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]thiourea
CID 9176269
1-(2-methylphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
CID 7933503
N-[1-(3-methoxyphenyl)ethylideneamino]pyridine-3-carboxamide
CID 4227241
1-[(4-fluorophenyl)methyl]-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea
CID 135776850
N-[(4-methoxyphenyl)methyl]-2-pyridin-3-yloxyacetamide
CID 110487955

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea (CID 9176321) is 1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea is COc1ccc(CNC(=S)N/N=C(/C)c2cccnc2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea?
The InChIKey is VDCWAQQWRKSGLG-UNOMPAQXSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-12(14-4-3-9-17-11-14)19-20-16(22)18-10-13-5-7-15(21-2)8-6-13/h3-9,11H,10H2,1-2H3,(H2,18,20,22)/b19-12-.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea?
1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea has a molecular weight of 314.41 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea is sourced from PubChem (CID 9176321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).