1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-ethylthiourea

C13H18ClN3S — CID 8978742

IUPAC1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-ethylthiourea
SMILESCCC/C(=N/NC(=S)NCC)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClN3S/c1-3-5-12(16-17-13(18)15-4-2)10-6-8-11(14)9-7-10/h6-9H,3-5H2,1-2H3,(H2,15,17,18)/b16-12-
InChIKeyXHOKWQZSVMGAOM-VBKFSLOCSA-N
MW283.83 g/mol
LogP3.33
Rot. Bonds5

About 1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-ethylthiourea

1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-ethylthiourea (PubChem CID 8978742) has the molecular formula C13H18ClN3S and a molecular weight of 283.83 g/mol. Its IUPAC name is 1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-ethylthiourea
PubChem CID8978742
Molecular FormulaC13H18ClN3S
Molecular Weight283.83 g/mol
Exact Mass283.09
IUPAC Name1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-ethylthiourea
SMILESCCC/C(=N/NC(=S)NCC)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClN3S/c1-3-5-12(16-17-13(18)15-4-2)10-6-8-11(14)9-7-10/h6-9H,3-5H2,1-2H3,(H2,15,17,18)/b16-12-
InChIKeyXHOKWQZSVMGAOM-VBKFSLOCSA-N
XLogP3.33
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.83
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-ethylthiourea 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-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-ethylthiourea
CID 7933061
1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8979217
[(Z)-1-(4-chlorophenyl)butylideneamino]urea
CID 8971834
1-butyl-3-[(Z)-1-phenylbutylideneamino]thiourea
CID 7612825
1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-(2-methoxyethyl)thiourea
CID 7934514
1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-phenylbutylideneamino]thiourea
CID 7612932
2-(benzenesulfonamido)-N-[(Z)-1-(4-chlorophenyl)butylideneamino]acetamide
CID 9237180
1-[(Z)-1-phenylpentylideneamino]-3-prop-2-enylthiourea
CID 8978817
2-(4-bromophenyl)-N-[(Z)-1-(4-chlorophenyl)pentylideneamino]acetamide
CID 27524437
N-[(Z)-1-(4-chlorophenyl)propylideneamino]acetamide
CID 6011612
N-[(E)-1-(4-chlorophenyl)propylideneamino]hexanamide
CID 6029977
1-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-ethylthiourea
CID 94829795

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-ethylthiourea (CID 8978742) is 1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-ethylthiourea is CCC/C(=N/NC(=S)NCC)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-ethylthiourea?
The InChIKey is XHOKWQZSVMGAOM-VBKFSLOCSA-N. The full InChI is InChI=1S/C13H18ClN3S/c1-3-5-12(16-17-13(18)15-4-2)10-6-8-11(14)9-7-10/h6-9H,3-5H2,1-2H3,(H2,15,17,18)/b16-12-.
What are the key properties of 1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-ethylthiourea?
1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-ethylthiourea has a molecular weight of 283.83 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-ethylthiourea is sourced from PubChem (CID 8978742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).