1-(4-cyanophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea

C16H14N4OS — CID 138376439

IUPAC1-(4-cyanophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(C=NNC(=S)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H14N4OS/c1-21-15-8-4-13(5-9-15)11-18-20-16(22)19-14-6-2-12(10-17)3-7-14/h2-9,11H,1H3,(H2,19,20,22)
InChIKeyZJZXGEPANOJXNI-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.89
Rot. Bonds4

About 1-(4-cyanophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea

1-(4-cyanophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea (PubChem CID 138376439) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
PubChem CID138376439
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name1-(4-cyanophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(C=NNC(=S)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H14N4OS/c1-21-15-8-4-13(5-9-15)11-18-20-16(22)19-14-6-2-12(10-17)3-7-14/h2-9,11H,1H3,(H2,19,20,22)
InChIKeyZJZXGEPANOJXNI-UHFFFAOYSA-N
XLogP2.89
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.89
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

1,3-bis[(4-methoxyphenyl)methylideneamino]thiourea
CID 712024
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 6898031
1-(3-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 75087460
1-amino-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 2728543
1-(4-methoxyphenyl)-3-[(E)-[4-[methyl(propyl)amino]phenyl]methylideneamino]thiourea
CID 46372581
1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 9038124
1-(2-methoxy-5-methylphenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 6712826
1-[(4-cyanophenyl)methylideneamino]-3-ethylthiourea
CID 2402386
methyl 3-[[(Z)-(4-methoxyphenyl)methylideneamino]carbamothioylamino]benzoate
CID 5397940
methyl N-[(4-cyanophenyl)methylideneamino]carbamate
CID 833047
1-(4-methoxyphenyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
CID 7934021
1-[(E)-(2-fluoro-4-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 155814194

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(4-cyanophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea (CID 138376439) is 1-(4-cyanophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea is COc1ccc(C=NNC(=S)Nc2ccc(C#N)cc2)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is ZJZXGEPANOJXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-21-15-8-4-13(5-9-15)11-18-20-16(22)19-14-6-2-12(10-17)3-7-14/h2-9,11H,1H3,(H2,19,20,22).
What are the key properties of 1-(4-cyanophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea?
1-(4-cyanophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 310.38 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 138376439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).