N-[(5-chlorothiophen-2-yl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine

C10H11ClN4O2S — CID 18095294

IUPACN-[(5-chlorothiophen-2-yl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine
SMILESCN(Cc1ccc(Cl)s1)c1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C10H11ClN4O2S/c1-13(5-7-3-4-8(11)18-7)10-9(15(16)17)12-6-14(10)2/h3-4,6H,5H2,1-2H3
InChIKeyKHFDFFSCCKTIQU-UHFFFAOYSA-N
MW286.74 g/mol
LogP2.68
Rot. Bonds4

About N-[(5-chlorothiophen-2-yl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine

N-[(5-chlorothiophen-2-yl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine (PubChem CID 18095294) has the molecular formula C10H11ClN4O2S and a molecular weight of 286.74 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine
PubChem CID18095294
Molecular FormulaC10H11ClN4O2S
Molecular Weight286.74 g/mol
Exact Mass286.03
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine
SMILESCN(Cc1ccc(Cl)s1)c1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C10H11ClN4O2S/c1-13(5-7-3-4-8(11)18-7)10-9(15(16)17)12-6-14(10)2/h3-4,6H,5H2,1-2H3
InChIKeyKHFDFFSCCKTIQU-UHFFFAOYSA-N
XLogP2.68
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-ethylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine
CID 18095360
N-[(2-methoxy-5-methylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine
CID 18095996
1-methoxy-3-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-ol
CID 54979339
N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-5-nitroaniline
CID 80752826
N-ethyl-3-methyl-5-nitro-N-phenylimidazol-4-amine
CID 3649622
5-N-[(5-chlorothiophen-2-yl)methyl]-5-N,3-dimethyl-1-propylpyrazole-4,5-diamine
CID 66029760
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrobenzoic acid
CID 60651614
1-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-nitrophenyl]ethanone
CID 104613559
4-bromo-1-[(5-chlorothiophen-2-yl)methyl]-3-nitropyrazole
CID 47300989
(1R)-1-[4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrophenyl]ethanol
CID 63371163
N'-benzyl-N'-(3-methyl-5-nitroimidazol-4-yl)ethane-1,2-diamine
CID 106511814
3-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitroimidazol-4-amine
CID 47281706

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine (CID 18095294) is N-[(5-chlorothiophen-2-yl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine is CN(Cc1ccc(Cl)s1)c1c([N+](=O)[O-])ncn1C.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine?
The InChIKey is KHFDFFSCCKTIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O2S/c1-13(5-7-3-4-8(11)18-7)10-9(15(16)17)12-6-14(10)2/h3-4,6H,5H2,1-2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine?
N-[(5-chlorothiophen-2-yl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine has a molecular weight of 286.74 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine is sourced from PubChem (CID 18095294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).