1-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea

C16H16ClN3OS — CID 6025568

IUPAC1-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H16ClN3OS/c1-18-16(22)20-19-10-13-3-2-4-15(9-13)21-11-12-5-7-14(17)8-6-12/h2-10H,11H2,1H3,(H2,18,20,22)/b19-10-
InChIKeyNFRFAUMYOPCBTL-GRSHGNNSSA-N
MW333.84 g/mol
LogP3.35
Rot. Bonds5

About 1-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea

1-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea (PubChem CID 6025568) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 1-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
PubChem CID6025568
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name1-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H16ClN3OS/c1-18-16(22)20-19-10-13-3-2-4-15(9-13)21-11-12-5-7-14(17)8-6-12/h2-10H,11H2,1H3,(H2,18,20,22)/b19-10-
InChIKeyNFRFAUMYOPCBTL-GRSHGNNSSA-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-[[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4164336
1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7728948
1-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(3-methylphenyl)thiourea
CID 3870685
1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4164243
[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 900224
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 4081735
[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 900233
N'-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 3715481
4-[(4-chlorophenyl)methoxy]-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 3585979
N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-fluorobenzamide
CID 6046862
1-ethyl-3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 4230405
(NZ)-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 91681560

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea (CID 6025568) is 1-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea is CNC(=S)N/N=C\c1cccc(OCc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?
The InChIKey is NFRFAUMYOPCBTL-GRSHGNNSSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c1-18-16(22)20-19-10-13-3-2-4-15(9-13)21-11-12-5-7-14(17)8-6-12/h2-10H,11H2,1H3,(H2,18,20,22)/b19-10-.
What are the key properties of 1-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?
1-[(Z)-[3-[(4-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-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea is sourced from PubChem (CID 6025568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).