1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-ethylthiourea

C10H11ClFN3S — CID 118358533

IUPAC1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1ccc(F)cc1Cl
InChIInChI=1S/C10H11ClFN3S/c1-2-13-10(16)15-14-6-7-3-4-8(12)5-9(7)11/h3-6H,2H2,1H3,(H2,13,15,16)/b14-6+
InChIKeyVMCMIBMBWNLYOB-MKMNVTDBSA-N
MW259.74 g/mol
LogP2.30
Rot. Bonds3

About 1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-ethylthiourea

1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-ethylthiourea (PubChem CID 118358533) has the molecular formula C10H11ClFN3S and a molecular weight of 259.74 g/mol. Its IUPAC name is 1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-ethylthiourea
PubChem CID118358533
Molecular FormulaC10H11ClFN3S
Molecular Weight259.74 g/mol
Exact Mass259.03
IUPAC Name1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1ccc(F)cc1Cl
InChIInChI=1S/C10H11ClFN3S/c1-2-13-10(16)15-14-6-7-3-4-8(12)5-9(7)11/h3-6H,2H2,1H3,(H2,13,15,16)/b14-6+
InChIKeyVMCMIBMBWNLYOB-MKMNVTDBSA-N
XLogP2.30
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 52.30
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-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-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

Benzaldehyde, o-chloro-, 3-thiosemicarbazone
CID 6864754
2,6-Dichlorobenzaldehyde N-ethylthiosemicarbazone
CID 6902686
1-[(2-Chlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 9566117
N1-methyl-2-(2-chloro-6-methylbenzylidene)hydrazine-1-carbothioamide
CID 9580454
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 6904285
1-[(E)-(2-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
CID 86765140
Salor-int L237973-1EA
CID 6904596
N-(tert-butyl)-2-[(2,6-dichlorophenyl)methylene]-1-hydrazinecarbothioamide
CID 9566225
2-[(2-chlorophenyl)methylene]-N-(cyclopropylmethyl)-1-hydrazinecarbothioamide
CID 9566437
1-[(E)-(2-chlorophenyl)methylideneamino]-3-methylthiourea
CID 6898713
[(E)-(2-chloro-6-fluorophenyl)methylideneamino]thiourea
CID 5711050
Benzaldehyde, 2-chloro-6-fluoro-, 3-thiosemicarbazone
CID 5559209

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-ethylthiourea (CID 118358533) is 1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C/c1ccc(F)cc1Cl.
What is the InChIKey of 1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-ethylthiourea?
The InChIKey is VMCMIBMBWNLYOB-MKMNVTDBSA-N. The full InChI is InChI=1S/C10H11ClFN3S/c1-2-13-10(16)15-14-6-7-3-4-8(12)5-9(7)11/h3-6H,2H2,1H3,(H2,13,15,16)/b14-6+.
What are the key properties of 1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-ethylthiourea?
1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-ethylthiourea has a molecular weight of 259.74 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 118358533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).