2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

C11H18N2S2 — CID 65128825

IUPAC2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCCCSCc1nc2c(s1)CCCC2N
InChIInChI=1S/C11H18N2S2/c1-2-6-14-7-10-13-11-8(12)4-3-5-9(11)15-10/h8H,2-7,12H2,1H3
InChIKeyNPWUYRCEPDXQRE-UHFFFAOYSA-N
MW242.41 g/mol
LogP3.12
Rot. Bonds4

About 2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (PubChem CID 65128825) has the molecular formula C11H18N2S2 and a molecular weight of 242.41 g/mol. Its IUPAC name is 2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
PubChem CID65128825
Molecular FormulaC11H18N2S2
Molecular Weight242.41 g/mol
Exact Mass242.09
IUPAC Name2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCCCSCc1nc2c(s1)CCCC2N
InChIInChI=1S/C11H18N2S2/c1-2-6-14-7-10-13-11-8(12)4-3-5-9(11)15-10/h8H,2-7,12H2,1H3
InChIKeyNPWUYRCEPDXQRE-UHFFFAOYSA-N
XLogP3.12
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The IUPAC name of 2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (CID 65128825) is 2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.
What is the SMILES notation for 2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The canonical SMILES for 2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is CCCSCc1nc2c(s1)CCCC2N.
What is the InChIKey of 2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The InChIKey is NPWUYRCEPDXQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S2/c1-2-6-14-7-10-13-11-8(12)4-3-5-9(11)15-10/h8H,2-7,12H2,1H3.
What are the key properties of 2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine has a molecular weight of 242.41 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 65128825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).