2-N-prop-2-ynyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

C10H13N3S — CID 25056344

IUPAC2-N-prop-2-ynyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESC#CCNc1nc2c(s1)CC(N)CC2
InChIInChI=1S/C10H13N3S/c1-2-5-12-10-13-8-4-3-7(11)6-9(8)14-10/h1,7H,3-6,11H2,(H,12,13)
InChIKeyQFZITYKSWOFGTE-UHFFFAOYSA-N
MW207.30 g/mol
LogP1.00
Rot. Bonds2

About 2-N-prop-2-ynyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

2-N-prop-2-ynyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (PubChem CID 25056344) has the molecular formula C10H13N3S and a molecular weight of 207.30 g/mol. Its IUPAC name is 2-N-prop-2-ynyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-N-prop-2-ynyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
PubChem CID25056344
Molecular FormulaC10H13N3S
Molecular Weight207.30 g/mol
Exact Mass207.08
IUPAC Name2-N-prop-2-ynyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESC#CCNc1nc2c(s1)CC(N)CC2
InChIInChI=1S/C10H13N3S/c1-2-5-12-10-13-8-4-3-7(11)6-9(8)14-10/h1,7H,3-6,11H2,(H,12,13)
InChIKeyQFZITYKSWOFGTE-UHFFFAOYSA-N
XLogP1.00
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 87189954
N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methanesulfinamide
CID 130834312
2-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine
CID 115066893
N-(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-ethylbenzamide
CID 123155195
6-methyl-N-prop-2-enyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 130557486
N-ethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 64754030
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
6-ethyl-N-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 62942724
N,6-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 62943290
2-(2-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine
CID 82303981
(2S)-2-amino-N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
CID 119713639

Frequently Asked Questions

What is the IUPAC name of 2-N-prop-2-ynyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-N-prop-2-ynyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (CID 25056344) is 2-N-prop-2-ynyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-N-prop-2-ynyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-N-prop-2-ynyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is C#CCNc1nc2c(s1)CC(N)CC2.
What is the InChIKey of 2-N-prop-2-ynyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The InChIKey is QFZITYKSWOFGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S/c1-2-5-12-10-13-8-4-3-7(11)6-9(8)14-10/h1,7H,3-6,11H2,(H,12,13).
What are the key properties of 2-N-prop-2-ynyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
2-N-prop-2-ynyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine has a molecular weight of 207.30 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-prop-2-ynyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 25056344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).