N-(2-chloro-4-methylphenyl)thian-3-amine

C12H16ClNS — CID 62870881

IUPACN-(2-chloro-4-methylphenyl)thian-3-amine
SMILESCc1ccc(NC2CCCSC2)c(Cl)c1
InChIInChI=1S/C12H16ClNS/c1-9-4-5-12(11(13)7-9)14-10-3-2-6-15-8-10/h4-5,7,10,14H,2-3,6,8H2,1H3
InChIKeyRIJAGUGWGZKIKF-UHFFFAOYSA-N
MW241.79 g/mol
LogP3.96
Rot. Bonds2

About N-(2-chloro-4-methylphenyl)thian-3-amine

N-(2-chloro-4-methylphenyl)thian-3-amine (PubChem CID 62870881) has the molecular formula C12H16ClNS and a molecular weight of 241.79 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)thian-3-amine.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)thian-3-amine
PubChem CID62870881
Molecular FormulaC12H16ClNS
Molecular Weight241.79 g/mol
Exact Mass241.07
IUPAC NameN-(2-chloro-4-methylphenyl)thian-3-amine
SMILESCc1ccc(NC2CCCSC2)c(Cl)c1
InChIInChI=1S/C12H16ClNS/c1-9-4-5-12(11(13)7-9)14-10-3-2-6-15-8-10/h4-5,7,10,14H,2-3,6,8H2,1H3
InChIKeyRIJAGUGWGZKIKF-UHFFFAOYSA-N
XLogP3.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.79
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)thian-3-amine?
The IUPAC name of N-(2-chloro-4-methylphenyl)thian-3-amine (CID 62870881) is N-(2-chloro-4-methylphenyl)thian-3-amine.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)thian-3-amine?
The canonical SMILES for N-(2-chloro-4-methylphenyl)thian-3-amine is Cc1ccc(NC2CCCSC2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)thian-3-amine?
The InChIKey is RIJAGUGWGZKIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNS/c1-9-4-5-12(11(13)7-9)14-10-3-2-6-15-8-10/h4-5,7,10,14H,2-3,6,8H2,1H3.
What are the key properties of N-(2-chloro-4-methylphenyl)thian-3-amine?
N-(2-chloro-4-methylphenyl)thian-3-amine has a molecular weight of 241.79 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)thian-3-amine is sourced from PubChem (CID 62870881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).