3-chloro-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]aniline

C12H14ClN3S — CID 54961461

IUPAC3-chloro-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]aniline
SMILESCc1nccn1CCSc1ccc(N)cc1Cl
InChIInChI=1S/C12H14ClN3S/c1-9-15-4-5-16(9)6-7-17-12-3-2-10(14)8-11(12)13/h2-5,8H,6-7,14H2,1H3
InChIKeyFDUADCDFMRKMFF-UHFFFAOYSA-N
MW267.79 g/mol
LogP3.22
Rot. Bonds4

About 3-chloro-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]aniline

3-chloro-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]aniline (PubChem CID 54961461) has the molecular formula C12H14ClN3S and a molecular weight of 267.79 g/mol. Its IUPAC name is 3-chloro-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]aniline
PubChem CID54961461
Molecular FormulaC12H14ClN3S
Molecular Weight267.79 g/mol
Exact Mass267.06
IUPAC Name3-chloro-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]aniline
SMILESCc1nccn1CCSc1ccc(N)cc1Cl
InChIInChI=1S/C12H14ClN3S/c1-9-15-4-5-16(9)6-7-17-12-3-2-10(14)8-11(12)13/h2-5,8H,6-7,14H2,1H3
InChIKeyFDUADCDFMRKMFF-UHFFFAOYSA-N
XLogP3.22
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.79
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(1-methyl-1H-imidazol-2-yl)thio]aniline
CID 609601
2-(2-Chloro-4-nitrophenyl)sulfanyl-1-methylimidazole
CID 885050
5-chloro-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]aniline
CID 15077495
N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propylsulfanylethanimine
CID 13376127
2-[[1-(Difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline
CID 43144094
5-Chloro-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline
CID 43144101
4-[[1-(Difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline
CID 43299164
4-[[1-(Difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-fluoroaniline
CID 43303460
4-[(5-Chloro-1-methylimidazol-2-yl)methylsulfanyl]-3-fluoroaniline
CID 43303722
3-Fluoro-4-[(1-methylimidazol-2-yl)methylsulfanyl]aniline
CID 43303723
3-Fluoro-4-(2-imidazol-1-ylethylsulfanyl)aniline
CID 43303780
2-[(5-Chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-fluoroaniline
CID 43304271

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]aniline?
The IUPAC name of 3-chloro-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]aniline (CID 54961461) is 3-chloro-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]aniline.
What is the SMILES notation for 3-chloro-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]aniline?
The canonical SMILES for 3-chloro-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]aniline is Cc1nccn1CCSc1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]aniline?
The InChIKey is FDUADCDFMRKMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S/c1-9-15-4-5-16(9)6-7-17-12-3-2-10(14)8-11(12)13/h2-5,8H,6-7,14H2,1H3.
What are the key properties of 3-chloro-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]aniline?
3-chloro-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]aniline has a molecular weight of 267.79 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]aniline is sourced from PubChem (CID 54961461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).