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

C15H14ClN3OS — CID 75087460

IUPAC1-(3-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(C=NNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C15H14ClN3OS/c1-20-14-7-5-11(6-8-14)10-17-19-15(21)18-13-4-2-3-12(16)9-13/h2-10H,1H3,(H2,18,19,21)
InChIKeyHBPIZMQTHPVVJB-UHFFFAOYSA-N
MW319.82 g/mol
LogP3.67
Rot. Bonds4

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

1-(3-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea (PubChem CID 75087460) has the molecular formula C15H14ClN3OS and a molecular weight of 319.82 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
PubChem CID75087460
Molecular FormulaC15H14ClN3OS
Molecular Weight319.82 g/mol
Exact Mass319.05
IUPAC Name1-(3-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(C=NNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C15H14ClN3OS/c1-20-14-7-5-11(6-8-14)10-17-19-15(21)18-13-4-2-3-12(16)9-13/h2-10H,1H3,(H2,18,19,21)
InChIKeyHBPIZMQTHPVVJB-UHFFFAOYSA-N
XLogP3.67
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 53.67
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-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 6898031
1-(3-chlorophenyl)-3-[(4-methylphenyl)methylideneamino]thiourea
CID 75087498
1-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea
CID 3813844
1-[(Z)-(3-chlorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7965995
methyl 3-[[(Z)-(4-methoxyphenyl)methylideneamino]carbamothioylamino]benzoate
CID 5397940
1-(3-chlorophenyl)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 3375542
N-(3-chlorophenyl)-N'-[(4-methoxyphenyl)methylideneamino]butanediamide
CID 3336715
1-(2,4-dichlorophenyl)-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea
CID 40571329
1,3-bis[(4-methoxyphenyl)methylideneamino]thiourea
CID 712024
[4-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 45054925
1-[(3-bromophenyl)methylideneamino]-3-(3-chlorophenyl)thiourea
CID 75087413
1-(3-chlorophenyl)-3-[[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]amino]thiourea
CID 9480036

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea (CID 75087460) is 1-(3-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea is COc1ccc(C=NNC(=S)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is HBPIZMQTHPVVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3OS/c1-20-14-7-5-11(6-8-14)10-17-19-15(21)18-13-4-2-3-12(16)9-13/h2-10H,1H3,(H2,18,19,21).
What are the key properties of 1-(3-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea?
1-(3-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 319.82 g/mol, XLogP of 3.67, 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-[(4-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 75087460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).