N-(5,5-dimethylthian-3-yl)-1,3-benzothiazol-6-amine

C14H18N2S2 — CID 114003022

IUPACN-(5,5-dimethylthian-3-yl)-1,3-benzothiazol-6-amine
SMILESCC1(C)CSCC(Nc2ccc3ncsc3c2)C1
InChIInChI=1S/C14H18N2S2/c1-14(2)6-11(7-17-8-14)16-10-3-4-12-13(5-10)18-9-15-12/h3-5,9,11,16H,6-8H2,1-2H3
InChIKeyJWRXWFXHWFRVPE-UHFFFAOYSA-N
MW278.45 g/mol
LogP4.24
Rot. Bonds2

About N-(5,5-dimethylthian-3-yl)-1,3-benzothiazol-6-amine

N-(5,5-dimethylthian-3-yl)-1,3-benzothiazol-6-amine (PubChem CID 114003022) has the molecular formula C14H18N2S2 and a molecular weight of 278.45 g/mol. Its IUPAC name is N-(5,5-dimethylthian-3-yl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-(5,5-dimethylthian-3-yl)-1,3-benzothiazol-6-amine
PubChem CID114003022
Molecular FormulaC14H18N2S2
Molecular Weight278.45 g/mol
Exact Mass278.09
IUPAC NameN-(5,5-dimethylthian-3-yl)-1,3-benzothiazol-6-amine
SMILESCC1(C)CSCC(Nc2ccc3ncsc3c2)C1
InChIInChI=1S/C14H18N2S2/c1-14(2)6-11(7-17-8-14)16-10-3-4-12-13(5-10)18-9-15-12/h3-5,9,11,16H,6-8H2,1-2H3
InChIKeyJWRXWFXHWFRVPE-UHFFFAOYSA-N
XLogP4.24
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5,5-dimethylthian-3-yl)quinoxalin-6-amine
CID 79958714
N-(4-bromophenyl)-5,5-dimethylthian-3-amine
CID 79955508
N-(5,5-dimethylthian-3-yl)-2-methyl-3H-benzimidazol-5-amine
CID 79959114
4-(1,3-benzothiazol-6-ylamino)cyclohexan-1-ol
CID 107803944
N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-benzothiazol-6-amine
CID 107093956
N-(5,5-dimethylthian-3-yl)-1H-indazol-6-amine
CID 79959113
N-(4,4-difluorocycloheptyl)-1,3-benzothiazol-6-amine
CID 166263533
3-[(5,5-dimethylthian-3-yl)amino]benzonitrile
CID 79955320
5-[(5,5-dimethylthian-3-yl)amino]isoindole-1,3-dione
CID 79956395
N-(azepan-4-yl)-1,3-benzothiazol-6-amine
CID 107803941
N-(4-ethylcycloheptyl)-1,3-benzothiazol-6-amine
CID 107803878
N-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine
CID 79955067

Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethylthian-3-yl)-1,3-benzothiazol-6-amine?
The IUPAC name of N-(5,5-dimethylthian-3-yl)-1,3-benzothiazol-6-amine (CID 114003022) is N-(5,5-dimethylthian-3-yl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-(5,5-dimethylthian-3-yl)-1,3-benzothiazol-6-amine?
The canonical SMILES for N-(5,5-dimethylthian-3-yl)-1,3-benzothiazol-6-amine is CC1(C)CSCC(Nc2ccc3ncsc3c2)C1.
What is the InChIKey of N-(5,5-dimethylthian-3-yl)-1,3-benzothiazol-6-amine?
The InChIKey is JWRXWFXHWFRVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S2/c1-14(2)6-11(7-17-8-14)16-10-3-4-12-13(5-10)18-9-15-12/h3-5,9,11,16H,6-8H2,1-2H3.
What are the key properties of N-(5,5-dimethylthian-3-yl)-1,3-benzothiazol-6-amine?
N-(5,5-dimethylthian-3-yl)-1,3-benzothiazol-6-amine has a molecular weight of 278.45 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethylthian-3-yl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 114003022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).