1-[[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea

C16H16ClN3OS — CID 4164336

IUPAC1-[[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)NN=Cc1cccc(OCc2cccc(Cl)c2)c1
InChIInChI=1S/C16H16ClN3OS/c1-18-16(22)20-19-10-12-4-3-7-15(9-12)21-11-13-5-2-6-14(17)8-13/h2-10H,11H2,1H3,(H2,18,20,22)
InChIKeyOQHIHBPZGIAHHW-UHFFFAOYSA-N
MW333.84 g/mol
LogP3.35
Rot. Bonds5

About 1-[[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea

1-[[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea (PubChem CID 4164336) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 1-[[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
PubChem CID4164336
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name1-[[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)NN=Cc1cccc(OCc2cccc(Cl)c2)c1
InChIInChI=1S/C16H16ClN3OS/c1-18-16(22)20-19-10-12-4-3-7-15(9-12)21-11-13-5-2-6-14(17)8-13/h2-10H,11H2,1H3,(H2,18,20,22)
InChIKeyOQHIHBPZGIAHHW-UHFFFAOYSA-N
XLogP3.35
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.35
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-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 6025568
1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7728948
1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4164243
N-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 22685923
1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 1348293
N'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 8930307
1-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(3-methylphenyl)thiourea
CID 3870685
1-(2-methylphenyl)-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 6904284
3-chloro-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 5211161
1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
CID 6903322
N'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-cyclopropyloxamide
CID 8930334
[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 110340789

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea (CID 4164336) is 1-[[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea is CNC(=S)NN=Cc1cccc(OCc2cccc(Cl)c2)c1.
What is the InChIKey of 1-[[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?
The InChIKey is OQHIHBPZGIAHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c1-18-16(22)20-19-10-12-4-3-7-15(9-12)21-11-13-5-2-6-14(17)8-13/h2-10H,11H2,1H3,(H2,18,20,22).
What are the key properties of 1-[[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?
1-[[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea has a molecular weight of 333.84 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea is sourced from PubChem (CID 4164336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).