1-benzyl-3-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]thiourea

C17H18ClN3OS — CID 8826307

IUPAC1-benzyl-3-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]thiourea
SMILESCOc1ccc(Cl)cc1/C(C)=N\NC(=S)NCc1ccccc1
InChIInChI=1S/C17H18ClN3OS/c1-12(15-10-14(18)8-9-16(15)22-2)20-21-17(23)19-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H2,19,21,23)/b20-12-
InChIKeyIYFYHGLEKREZMJ-NDENLUEZSA-N
MW347.87 g/mol
LogP3.74
Rot. Bonds5

About 1-benzyl-3-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]thiourea

1-benzyl-3-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]thiourea (PubChem CID 8826307) has the molecular formula C17H18ClN3OS and a molecular weight of 347.87 g/mol. Its IUPAC name is 1-benzyl-3-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]thiourea
PubChem CID8826307
Molecular FormulaC17H18ClN3OS
Molecular Weight347.87 g/mol
Exact Mass347.09
IUPAC Name1-benzyl-3-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]thiourea
SMILESCOc1ccc(Cl)cc1/C(C)=N\NC(=S)NCc1ccccc1
InChIInChI=1S/C17H18ClN3OS/c1-12(15-10-14(18)8-9-16(15)22-2)20-21-17(23)19-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H2,19,21,23)/b20-12-
InChIKeyIYFYHGLEKREZMJ-NDENLUEZSA-N
XLogP3.74
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 53.74
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-benzyl-3-[1-(2,5-dimethoxyphenyl)ethylideneamino]thiourea
CID 4066207
1-benzyl-3-[1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 4595010
1-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8826433
1-benzyl-3-[(Z)-1-(3-methoxyphenyl)ethylideneamino]thiourea
CID 7933855
1-benzyl-3-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]thiourea
CID 6039280
1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 8669526
N-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-2-hydroxybenzamide
CID 8826111
1-benzyl-3-(5-chloro-2-methoxyphenyl)sulfonylthiourea
CID 118729553
N-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-2-methylbenzamide
CID 8862909
1-benzyl-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 9284089
1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea
CID 17297940
5-chloro-2-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 2671578

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]thiourea (CID 8826307) is 1-benzyl-3-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]thiourea is COc1ccc(Cl)cc1/C(C)=N\NC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]thiourea?
The InChIKey is IYFYHGLEKREZMJ-NDENLUEZSA-N. The full InChI is InChI=1S/C17H18ClN3OS/c1-12(15-10-14(18)8-9-16(15)22-2)20-21-17(23)19-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H2,19,21,23)/b20-12-.
What are the key properties of 1-benzyl-3-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]thiourea?
1-benzyl-3-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]thiourea has a molecular weight of 347.87 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 8826307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).