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

C21H18ClN3OS — CID 3680304

IUPAC1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
SMILESS=C(NN=Cc1cccc(OCc2ccccc2Cl)c1)Nc1ccccc1
InChIInChI=1S/C21H18ClN3OS/c22-20-12-5-4-8-17(20)15-26-19-11-6-7-16(13-19)14-23-25-21(27)24-18-9-2-1-3-10-18/h1-14H,15H2,(H2,24,25,27)
InChIKeySNVYIQNIDUCMNP-UHFFFAOYSA-N
MW395.92 g/mol
LogP5.24
Rot. Bonds6

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

1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea (PubChem CID 3680304) has the molecular formula C21H18ClN3OS and a molecular weight of 395.92 g/mol. Its IUPAC name is 1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
PubChem CID3680304
Molecular FormulaC21H18ClN3OS
Molecular Weight395.92 g/mol
Exact Mass395.09
IUPAC Name1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
SMILESS=C(NN=Cc1cccc(OCc2ccccc2Cl)c1)Nc1ccccc1
InChIInChI=1S/C21H18ClN3OS/c22-20-12-5-4-8-17(20)15-26-19-11-6-7-16(13-19)14-23-25-21(27)24-18-9-2-1-3-10-18/h1-14H,15H2,(H2,24,25,27)
InChIKeySNVYIQNIDUCMNP-UHFFFAOYSA-N
XLogP5.24
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.92
LogP ≤ 55.24
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-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4164243
1-(3-methylphenyl)-3-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 5432034
N-[(E)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]methanamine
CID 110340663
3-acetamido-N-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 3569074
N-[(E)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060113
N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]pyridine-2-carboxamide
CID 9194640
N-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 20987989
1-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(3-methylphenyl)thiourea
CID 3870685
1-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylthiourea
CID 56693861
1-benzyl-3-[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 110340728
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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea (CID 3680304) is 1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea is S=C(NN=Cc1cccc(OCc2ccccc2Cl)c1)Nc1ccccc1.
What is the InChIKey of 1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea?
The InChIKey is SNVYIQNIDUCMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS/c22-20-12-5-4-8-17(20)15-26-19-11-6-7-16(13-19)14-23-25-21(27)24-18-9-2-1-3-10-18/h1-14H,15H2,(H2,24,25,27).
What are the key properties of 1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea?
1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea has a molecular weight of 395.92 g/mol, XLogP of 5.24, 6 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-phenylthiourea is sourced from PubChem (CID 3680304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).