3-chloro-4-methylsulfanyl-N-(thiophen-3-ylmethyl)aniline

C12H12ClNS2 — CID 115744205

IUPAC3-chloro-4-methylsulfanyl-N-(thiophen-3-ylmethyl)aniline
SMILESCSc1ccc(NCc2ccsc2)cc1Cl
InChIInChI=1S/C12H12ClNS2/c1-15-12-3-2-10(6-11(12)13)14-7-9-4-5-16-8-9/h2-6,8,14H,7H2,1H3
InChIKeyCVJNLQWCYCUNDA-UHFFFAOYSA-N
MW269.82 g/mol
LogP4.74
Rot. Bonds4

About 3-chloro-4-methylsulfanyl-N-(thiophen-3-ylmethyl)aniline

3-chloro-4-methylsulfanyl-N-(thiophen-3-ylmethyl)aniline (PubChem CID 115744205) has the molecular formula C12H12ClNS2 and a molecular weight of 269.82 g/mol. Its IUPAC name is 3-chloro-4-methylsulfanyl-N-(thiophen-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-methylsulfanyl-N-(thiophen-3-ylmethyl)aniline
PubChem CID115744205
Molecular FormulaC12H12ClNS2
Molecular Weight269.82 g/mol
Exact Mass269.01
IUPAC Name3-chloro-4-methylsulfanyl-N-(thiophen-3-ylmethyl)aniline
SMILESCSc1ccc(NCc2ccsc2)cc1Cl
InChIInChI=1S/C12H12ClNS2/c1-15-12-3-2-10(6-11(12)13)14-7-9-4-5-16-8-9/h2-6,8,14H,7H2,1H3
InChIKeyCVJNLQWCYCUNDA-UHFFFAOYSA-N
XLogP4.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-(furan-3-ylmethyl)-4-methylsulfanylaniline
CID 115744212
2-chloro-4-(thiophen-3-ylmethylamino)benzenecarbothioamide
CID 63243385
4-ethyl-3-fluoro-N-(thiophen-3-ylmethyl)aniline
CID 115758186
4-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
CID 63247673
4-(chloromethyl)-N-(thiophen-3-ylmethyl)aniline
CID 65025400
4-(difluoromethoxy)-3-fluoro-N-(thiophen-3-ylmethyl)aniline
CID 54864229
4-(difluoromethylsulfanyl)-N-(thiophen-3-ylmethyl)aniline
CID 43673080
2-propan-2-yloxy-4-N-(thiophen-3-ylmethyl)benzene-1,4-diamine
CID 83002469
4-phenyl-N-(thiophen-3-ylmethyl)aniline
CID 43716853
4-bromo-2,6-dichloro-N-(thiophen-3-ylmethyl)aniline
CID 28993157
2,5-dichloro-N-(thiophen-3-ylmethyl)aniline
CID 29267007
N-(thiophen-3-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 43732662

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methylsulfanyl-N-(thiophen-3-ylmethyl)aniline?
The IUPAC name of 3-chloro-4-methylsulfanyl-N-(thiophen-3-ylmethyl)aniline (CID 115744205) is 3-chloro-4-methylsulfanyl-N-(thiophen-3-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-4-methylsulfanyl-N-(thiophen-3-ylmethyl)aniline?
The canonical SMILES for 3-chloro-4-methylsulfanyl-N-(thiophen-3-ylmethyl)aniline is CSc1ccc(NCc2ccsc2)cc1Cl.
What is the InChIKey of 3-chloro-4-methylsulfanyl-N-(thiophen-3-ylmethyl)aniline?
The InChIKey is CVJNLQWCYCUNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNS2/c1-15-12-3-2-10(6-11(12)13)14-7-9-4-5-16-8-9/h2-6,8,14H,7H2,1H3.
What are the key properties of 3-chloro-4-methylsulfanyl-N-(thiophen-3-ylmethyl)aniline?
3-chloro-4-methylsulfanyl-N-(thiophen-3-ylmethyl)aniline has a molecular weight of 269.82 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methylsulfanyl-N-(thiophen-3-ylmethyl)aniline is sourced from PubChem (CID 115744205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).