N-(4-chloro-3-nitrophenyl)-2-methylthian-3-amine

C12H15ClN2O2S — CID 79956564

IUPACN-(4-chloro-3-nitrophenyl)-2-methylthian-3-amine
SMILESCC1SCCCC1Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15ClN2O2S/c1-8-11(3-2-6-18-8)14-9-4-5-10(13)12(7-9)15(16)17/h4-5,7-8,11,14H,2-3,6H2,1H3
InChIKeyCRPWODMUTSBONY-UHFFFAOYSA-N
MW286.78 g/mol
LogP3.94
Rot. Bonds3

About N-(4-chloro-3-nitrophenyl)-2-methylthian-3-amine

N-(4-chloro-3-nitrophenyl)-2-methylthian-3-amine (PubChem CID 79956564) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-methylthian-3-amine.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-methylthian-3-amine
PubChem CID79956564
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-methylthian-3-amine
SMILESCC1SCCCC1Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15ClN2O2S/c1-8-11(3-2-6-18-8)14-9-4-5-10(13)12(7-9)15(16)17/h4-5,7-8,11,14H,2-3,6H2,1H3
InChIKeyCRPWODMUTSBONY-UHFFFAOYSA-N
XLogP3.94
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-chloro-N-(2-methoxycyclohexyl)-3-nitroaniline
CID 43785754
2-chloro-N,N-dimethyl-5-[(2-methylthian-3-yl)amino]benzamide
CID 79957292
N-(4-chloro-3-nitrophenyl)-5-methylthiolan-3-amine
CID 79942460
4-chloro-3-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 81321504
N-(4-bromo-2-nitrophenyl)-2-methylthian-3-amine
CID 79957032
4-chloro-N-(3-cyclopropylcyclohexyl)-3-nitroaniline
CID 64594680
N-(3,4-dimethylphenyl)-2-methylthian-3-amine
CID 79957620
2-methyl-N-(4-methylphenyl)thian-3-amine
CID 79957900
4-[(2-methylthian-3-yl)amino]benzenesulfonamide
CID 79956808
N-(2,6-dichlorophenyl)-2-methylthian-3-amine
CID 79957419
N-(4-chloro-3-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine
CID 81466441
2-fluoro-5-[(2-methylthian-3-yl)amino]benzonitrile
CID 79957768

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-methylthian-3-amine?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-methylthian-3-amine (CID 79956564) is N-(4-chloro-3-nitrophenyl)-2-methylthian-3-amine.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-methylthian-3-amine?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-methylthian-3-amine is CC1SCCCC1Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-methylthian-3-amine?
The InChIKey is CRPWODMUTSBONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-8-11(3-2-6-18-8)14-9-4-5-10(13)12(7-9)15(16)17/h4-5,7-8,11,14H,2-3,6H2,1H3.
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-methylthian-3-amine?
N-(4-chloro-3-nitrophenyl)-2-methylthian-3-amine has a molecular weight of 286.78 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-methylthian-3-amine is sourced from PubChem (CID 79956564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).