2-(3-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine

C13H15ClN2S — CID 115066690

IUPAC2-(3-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine
SMILESNC1CCC2N=C(c3cccc(Cl)c3)SC2C1
InChIInChI=1S/C13H15ClN2S/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(15)7-12(11)17-13/h1-3,6,10-12H,4-5,7,15H2
InChIKeyDTWFQZZBDWSWQX-UHFFFAOYSA-N
MW266.80 g/mol
LogP3.08
Rot. Bonds1

About 2-(3-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine

2-(3-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine (PubChem CID 115066690) has the molecular formula C13H15ClN2S and a molecular weight of 266.80 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine
PubChem CID115066690
Molecular FormulaC13H15ClN2S
Molecular Weight266.80 g/mol
Exact Mass266.06
IUPAC Name2-(3-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine
SMILESNC1CCC2N=C(c3cccc(Cl)c3)SC2C1
InChIInChI=1S/C13H15ClN2S/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(15)7-12(11)17-13/h1-3,6,10-12H,4-5,7,15H2
InChIKeyDTWFQZZBDWSWQX-UHFFFAOYSA-N
XLogP3.08
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.80
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine
CID 115066689
2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol
CID 115066671
[2-[(3-chlorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine
CID 115066777
cis-(1S,3R)-3-(3-chlorophenyl)cyclohexan-1-amine
CID 95376050
3-chloroaniline;cyclopropylmethanamine
CID 69484094
[2-(2-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine
CID 115066703
5-[(1S,2R)-2-aminocyclopropyl]-3-(3-chlorophenyl)pyridin-2-amine
CID 66980472
3-(3-chlorophenyl)sulfonylcyclopentan-1-amine
CID 64723658
4-(3-chlorophenyl)-5-(cyclobutylmethyl)-1H-pyrazol-3-amine
CID 103163943
2-(3-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine
CID 115065670
3-[3-(3-chlorophenyl)phenoxy]-8-azabicyclo[3.2.1]octane
CID 66881018
3-(3-chlorophenyl)aniline;hydrochloride
CID 2757424

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(3-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine (CID 115066690) is 2-(3-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(3-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(3-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine is NC1CCC2N=C(c3cccc(Cl)c3)SC2C1.
What is the InChIKey of 2-(3-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine?
The InChIKey is DTWFQZZBDWSWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2S/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(15)7-12(11)17-13/h1-3,6,10-12H,4-5,7,15H2.
What are the key properties of 2-(3-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine?
2-(3-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine has a molecular weight of 266.80 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine is sourced from PubChem (CID 115066690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).