1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-(2-methoxyethyl)thiourea

C13H18ClN3OS — CID 7934514

IUPAC1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCC/C(=N/NC(=S)NCCOC)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClN3OS/c1-3-12(10-4-6-11(14)7-5-10)16-17-13(19)15-8-9-18-2/h4-7H,3,8-9H2,1-2H3,(H2,15,17,19)/b16-12-
InChIKeyXAGLWIGWWBAXSI-VBKFSLOCSA-N
MW299.83 g/mol
LogP2.56
Rot. Bonds6

About 1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-(2-methoxyethyl)thiourea

1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-(2-methoxyethyl)thiourea (PubChem CID 7934514) has the molecular formula C13H18ClN3OS and a molecular weight of 299.83 g/mol. Its IUPAC name is 1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-(2-methoxyethyl)thiourea
PubChem CID7934514
Molecular FormulaC13H18ClN3OS
Molecular Weight299.83 g/mol
Exact Mass299.09
IUPAC Name1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCC/C(=N/NC(=S)NCCOC)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClN3OS/c1-3-12(10-4-6-11(14)7-5-10)16-17-13(19)15-8-9-18-2/h4-7H,3,8-9H2,1-2H3,(H2,15,17,19)/b16-12-
InChIKeyXAGLWIGWWBAXSI-VBKFSLOCSA-N
XLogP2.56
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.83
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-ethylthiourea
CID 7933061
1-(2-methoxyethyl)-3-[(Z)-1-phenylethylideneamino]thiourea
CID 6038171
1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-ethylthiourea
CID 8978742
(4Z)-4-(4-bromophenyl)-4-(2-methoxyethylcarbamothioylhydrazinylidene)butanoate
CID 8978967
1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea
CID 8669388
N-[(Z)-1-(4-chlorophenyl)propylideneamino]acetamide
CID 6011612
4-chloro-N-(2-methoxyethyl)benzamide
CID 3457742
1-butyl-3-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]thiourea
CID 18226943
N-[1-(4-chlorophenyl)propylideneamino]-2-hydroxybenzamide
CID 4608756
1-(2-methoxyethyl)-3-[1-(4-nitrophenyl)ethylideneamino]thiourea
CID 3385289
1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689902
2,4-dichloro-N-[1-(4-chlorophenyl)propylideneamino]benzamide
CID 4063120

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-(2-methoxyethyl)thiourea (CID 7934514) is 1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-(2-methoxyethyl)thiourea is CC/C(=N/NC(=S)NCCOC)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-(2-methoxyethyl)thiourea?
The InChIKey is XAGLWIGWWBAXSI-VBKFSLOCSA-N. The full InChI is InChI=1S/C13H18ClN3OS/c1-3-12(10-4-6-11(14)7-5-10)16-17-13(19)15-8-9-18-2/h4-7H,3,8-9H2,1-2H3,(H2,15,17,19)/b16-12-.
What are the key properties of 1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-(2-methoxyethyl)thiourea?
1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-(2-methoxyethyl)thiourea has a molecular weight of 299.83 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 7934514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).