1-(2-aminoethyl)-N-[4-(difluoromethylsulfanyl)phenyl]imidazole-4-carboxamide

C13H14F2N4OS — CID 107496216

IUPAC1-(2-aminoethyl)-N-[4-(difluoromethylsulfanyl)phenyl]imidazole-4-carboxamide
SMILESNCCn1cnc(C(=O)Nc2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C13H14F2N4OS/c14-13(15)21-10-3-1-9(2-4-10)18-12(20)11-7-19(6-5-16)8-17-11/h1-4,7-8,13H,5-6,16H2,(H,18,20)
InChIKeyDLDYEPFGRRHRHK-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.41
Rot. Bonds6

About 1-(2-aminoethyl)-N-[4-(difluoromethylsulfanyl)phenyl]imidazole-4-carboxamide

1-(2-aminoethyl)-N-[4-(difluoromethylsulfanyl)phenyl]imidazole-4-carboxamide (PubChem CID 107496216) has the molecular formula C13H14F2N4OS and a molecular weight of 312.35 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-[4-(difluoromethylsulfanyl)phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-[4-(difluoromethylsulfanyl)phenyl]imidazole-4-carboxamide
PubChem CID107496216
Molecular FormulaC13H14F2N4OS
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name1-(2-aminoethyl)-N-[4-(difluoromethylsulfanyl)phenyl]imidazole-4-carboxamide
SMILESNCCn1cnc(C(=O)Nc2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C13H14F2N4OS/c14-13(15)21-10-3-1-9(2-4-10)18-12(20)11-7-19(6-5-16)8-17-11/h1-4,7-8,13H,5-6,16H2,(H,18,20)
InChIKeyDLDYEPFGRRHRHK-UHFFFAOYSA-N
XLogP2.41
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-aminoethyl)-N-(4-iodophenyl)imidazole-4-carboxamide
CID 107495861
1-(2-aminoethyl)-N-[4-(dimethylamino)phenyl]imidazole-4-carboxamide
CID 107496124
1-(2-aminoethyl)-N-(4-fluoro-3-methylphenyl)imidazole-4-carboxamide
CID 107498340
1-(2-aminoethyl)-N-(4-propoxyphenyl)imidazole-4-carboxamide
CID 107498222
1-(2-aminoethyl)-N-(4-bromo-3-fluorophenyl)imidazole-4-carboxamide
CID 107499002
1-(2-aminoethyl)-N-(3-fluoro-4-methylphenyl)imidazole-4-carboxamide
CID 107495701
1-(2-aminoethyl)-N-(4-butylphenyl)imidazole-4-carboxamide
CID 107495955
1-(2-aminoethyl)-N-thiophen-3-ylimidazole-4-carboxamide
CID 107499123
5-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-hydroxybenzoic acid
CID 107497446
1-(2-aminoethyl)-N-(3-bromo-4-methylphenyl)imidazole-4-carboxamide
CID 84605534
1-(2-aminoethyl)-N-(3-carbamoylphenyl)imidazole-4-carboxamide
CID 107497777
1-(2-aminoethyl)-N-(3-chloro-5-fluorophenyl)imidazole-4-carboxamide
CID 107499984

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-[4-(difluoromethylsulfanyl)phenyl]imidazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-[4-(difluoromethylsulfanyl)phenyl]imidazole-4-carboxamide (CID 107496216) is 1-(2-aminoethyl)-N-[4-(difluoromethylsulfanyl)phenyl]imidazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-[4-(difluoromethylsulfanyl)phenyl]imidazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-[4-(difluoromethylsulfanyl)phenyl]imidazole-4-carboxamide is NCCn1cnc(C(=O)Nc2ccc(SC(F)F)cc2)c1.
What is the InChIKey of 1-(2-aminoethyl)-N-[4-(difluoromethylsulfanyl)phenyl]imidazole-4-carboxamide?
The InChIKey is DLDYEPFGRRHRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4OS/c14-13(15)21-10-3-1-9(2-4-10)18-12(20)11-7-19(6-5-16)8-17-11/h1-4,7-8,13H,5-6,16H2,(H,18,20).
What are the key properties of 1-(2-aminoethyl)-N-[4-(difluoromethylsulfanyl)phenyl]imidazole-4-carboxamide?
1-(2-aminoethyl)-N-[4-(difluoromethylsulfanyl)phenyl]imidazole-4-carboxamide has a molecular weight of 312.35 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-[4-(difluoromethylsulfanyl)phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 107496216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).