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

C21H18ClN3OS — CID 3668306

IUPAC1-[[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
SMILESS=C(NN=Cc1ccccc1OCc1cccc(Cl)c1)Nc1ccccc1
InChIInChI=1S/C21H18ClN3OS/c22-18-9-6-7-16(13-18)15-26-20-12-5-4-8-17(20)14-23-25-21(27)24-19-10-2-1-3-11-19/h1-14H,15H2,(H2,24,25,27)
InChIKeyXRTJOHVPVGPHAY-UHFFFAOYSA-N
MW395.92 g/mol
LogP5.24
Rot. Bonds6

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

1-[[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea (PubChem CID 3668306) has the molecular formula C21H18ClN3OS and a molecular weight of 395.92 g/mol. Its IUPAC name is 1-[[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
PubChem CID3668306
Molecular FormulaC21H18ClN3OS
Molecular Weight395.92 g/mol
Exact Mass395.09
IUPAC Name1-[[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
SMILESS=C(NN=Cc1ccccc1OCc1cccc(Cl)c1)Nc1ccccc1
InChIInChI=1S/C21H18ClN3OS/c22-18-9-6-7-16(13-18)15-26-20-12-5-4-8-17(20)14-23-25-21(27)24-19-10-2-1-3-11-19/h1-14H,15H2,(H2,24,25,27)
InChIKeyXRTJOHVPVGPHAY-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

[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6876815
3-chloro-N-[(2-phenylmethoxyphenyl)methylideneamino]aniline
CID 78597661
3-acetamido-N-[[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 3974283
N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylpropanediamide
CID 3274983
N-[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]methanamine
CID 110339527
1-[[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 3568112
1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 118717921
1-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4159494
1-methyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7575217
N'-[(Z)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
CID 8930114
1-[(E)-[2-(cyanomethoxy)phenyl]methylideneamino]-3-phenylthiourea
CID 19579301
[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3668746

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea (CID 3668306) is 1-[[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea is S=C(NN=Cc1ccccc1OCc1cccc(Cl)c1)Nc1ccccc1.
What is the InChIKey of 1-[[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea?
The InChIKey is XRTJOHVPVGPHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS/c22-18-9-6-7-16(13-18)15-26-20-12-5-4-8-17(20)14-23-25-21(27)24-19-10-2-1-3-11-19/h1-14H,15H2,(H2,24,25,27).
What are the key properties of 1-[[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea?
1-[[2-[(3-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-[[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 3668306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).