1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea

C16H16ClN3OS — CID 4164243

IUPAC1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)NN=Cc1cccc(OCc2ccccc2Cl)c1
InChIInChI=1S/C16H16ClN3OS/c1-18-16(22)20-19-10-12-5-4-7-14(9-12)21-11-13-6-2-3-8-15(13)17/h2-10H,11H2,1H3,(H2,18,20,22)
InChIKeyMFHJJVLSHWWEJD-UHFFFAOYSA-N
MW333.84 g/mol
LogP3.35
Rot. Bonds5

About 1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea

1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea (PubChem CID 4164243) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
PubChem CID4164243
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)NN=Cc1cccc(OCc2ccccc2Cl)c1
InChIInChI=1S/C16H16ClN3OS/c1-18-16(22)20-19-10-12-5-4-7-14(9-12)21-11-13-6-2-3-8-15(13)17/h2-10H,11H2,1H3,(H2,18,20,22)
InChIKeyMFHJJVLSHWWEJD-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'}

Analyze 1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 3680304
N-[(E)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]methanamine
CID 110340663
1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7728948
1-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 6025568
1-[[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4164336
N-[(E)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060113
4-amino-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 9034423
2-amino-N-[(E)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 21370994
N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]pyridine-2-carboxamide
CID 9194640
N-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 20987989
N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide
CID 19657769
3-acetamido-N-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 3569074

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea (CID 4164243) is 1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea is CNC(=S)NN=Cc1cccc(OCc2ccccc2Cl)c1.
What is the InChIKey of 1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?
The InChIKey is MFHJJVLSHWWEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c1-18-16(22)20-19-10-12-5-4-7-14(9-12)21-11-13-6-2-3-8-15(13)17/h2-10H,11H2,1H3,(H2,18,20,22).
What are the key properties of 1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?
1-[[3-[(2-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-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea is sourced from PubChem (CID 4164243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).