N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methanesulfinamide

C8H13N3OS2 — CID 130834312

IUPACN-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methanesulfinamide
SMILESCS(=O)Nc1nc2c(s1)C[C@@H](N)CC2
InChIInChI=1S/C8H13N3OS2/c1-14(12)11-8-10-6-3-2-5(9)4-7(6)13-8/h5H,2-4,9H2,1H3,(H,10,11)/t5-,14?/m0/s1
InChIKeyXMLFIYSMFJGJNT-JDCHHWNGSA-N
MW231.35 g/mol
LogP0.66
Rot. Bonds2

About N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methanesulfinamide

N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methanesulfinamide (PubChem CID 130834312) has the molecular formula C8H13N3OS2 and a molecular weight of 231.35 g/mol. Its IUPAC name is N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methanesulfinamide.

Molecular Properties

Compound NameN-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methanesulfinamide
PubChem CID130834312
Molecular FormulaC8H13N3OS2
Molecular Weight231.35 g/mol
Exact Mass231.05
IUPAC NameN-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methanesulfinamide
SMILESCS(=O)Nc1nc2c(s1)C[C@@H](N)CC2
InChIInChI=1S/C8H13N3OS2/c1-14(12)11-8-10-6-3-2-5(9)4-7(6)13-8/h5H,2-4,9H2,1H3,(H,10,11)/t5-,14?/m0/s1
InChIKeyXMLFIYSMFJGJNT-JDCHHWNGSA-N
XLogP0.66
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.35
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methanesulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 87189954
2-N-prop-2-ynyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
CID 25056344
N-(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-ethylbenzamide
CID 123155195
N-[(6R)-6-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 132510072
2-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine
CID 115066893
N,6-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 62943290
N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]propanamide;(6S)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
CID 175005405
N-methyl-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 62941430
(2S)-2-amino-N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
CID 119713639
6-ethyl-N-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 62942724
N-(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[[[4-(5-methyltetrazol-1-yl)benzoyl]amino]methyl]benzamide
CID 123567234
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanesulfonamide
CID 22201662

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methanesulfinamide?
The IUPAC name of N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methanesulfinamide (CID 130834312) is N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methanesulfinamide.
What is the SMILES notation for N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methanesulfinamide?
The canonical SMILES for N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methanesulfinamide is CS(=O)Nc1nc2c(s1)C[C@@H](N)CC2.
What is the InChIKey of N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methanesulfinamide?
The InChIKey is XMLFIYSMFJGJNT-JDCHHWNGSA-N. The full InChI is InChI=1S/C8H13N3OS2/c1-14(12)11-8-10-6-3-2-5(9)4-7(6)13-8/h5H,2-4,9H2,1H3,(H,10,11)/t5-,14?/m0/s1.
What are the key properties of N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methanesulfinamide?
N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methanesulfinamide has a molecular weight of 231.35 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methanesulfinamide is sourced from PubChem (CID 130834312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).