N-[(E)-(4-chlorophenyl)methylideneamino]-4-methoxybenzenecarbothioamide

C15H13ClN2OS — CID 170856094

IUPACN-[(E)-(4-chlorophenyl)methylideneamino]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(=S)N/N=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H13ClN2OS/c1-19-14-8-4-12(5-9-14)15(20)18-17-10-11-2-6-13(16)7-3-11/h2-10H,1H3,(H,18,20)/b17-10+
InChIKeyOGHVGZCDELBJHY-LICLKQGHSA-N
MW304.80 g/mol
LogP3.65
Rot. Bonds4

About N-[(E)-(4-chlorophenyl)methylideneamino]-4-methoxybenzenecarbothioamide

N-[(E)-(4-chlorophenyl)methylideneamino]-4-methoxybenzenecarbothioamide (PubChem CID 170856094) has the molecular formula C15H13ClN2OS and a molecular weight of 304.80 g/mol. Its IUPAC name is N-[(E)-(4-chlorophenyl)methylideneamino]-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound NameN-[(E)-(4-chlorophenyl)methylideneamino]-4-methoxybenzenecarbothioamide
PubChem CID170856094
Molecular FormulaC15H13ClN2OS
Molecular Weight304.80 g/mol
Exact Mass304.04
IUPAC NameN-[(E)-(4-chlorophenyl)methylideneamino]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(=S)N/N=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H13ClN2OS/c1-19-14-8-4-12(5-9-14)15(20)18-17-10-11-2-6-13(16)7-3-11/h2-10H,1H3,(H,18,20)/b17-10+
InChIKeyOGHVGZCDELBJHY-LICLKQGHSA-N
XLogP3.65
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 53.65
H-Bond Donors ≤ 51
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

N-[(E)-benzylideneamino]-4-chlorobenzenecarbothioamide
CID 170856085
1,3-bis[(4-methoxyphenyl)methylideneamino]thiourea
CID 712024
1-(2,4-dichlorophenyl)-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea
CID 40571329
(2R)-2-(4-chlorophenoxy)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide
CID 5393226
(2S)-2-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methylideneamino]propanamide
CID 689244
1-amino-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 2728543
1-(3-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 75087460
2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methylideneamino]acetamide
CID 689942
methyl N-[(Z)-(4-chlorophenyl)methylideneamino]carbamate
CID 5417418
N-[(E)-(4-fluorophenyl)methylideneamino]-4-methoxybenzamide
CID 6870619
[4-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
CID 5416155
N-[(E)-(4-methoxyphenyl)methylideneamino]-N'-[(Z)-(4-methoxyphenyl)methylideneamino]propanediamide
CID 44726282

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]-4-methoxybenzenecarbothioamide?
The IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]-4-methoxybenzenecarbothioamide (CID 170856094) is N-[(E)-(4-chlorophenyl)methylideneamino]-4-methoxybenzenecarbothioamide.
What is the SMILES notation for N-[(E)-(4-chlorophenyl)methylideneamino]-4-methoxybenzenecarbothioamide?
The canonical SMILES for N-[(E)-(4-chlorophenyl)methylideneamino]-4-methoxybenzenecarbothioamide is COc1ccc(C(=S)N/N=C/c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(E)-(4-chlorophenyl)methylideneamino]-4-methoxybenzenecarbothioamide?
The InChIKey is OGHVGZCDELBJHY-LICLKQGHSA-N. The full InChI is InChI=1S/C15H13ClN2OS/c1-19-14-8-4-12(5-9-14)15(20)18-17-10-11-2-6-13(16)7-3-11/h2-10H,1H3,(H,18,20)/b17-10+.
What are the key properties of N-[(E)-(4-chlorophenyl)methylideneamino]-4-methoxybenzenecarbothioamide?
N-[(E)-(4-chlorophenyl)methylideneamino]-4-methoxybenzenecarbothioamide has a molecular weight of 304.80 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chlorophenyl)methylideneamino]-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 170856094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).