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

C12H20N2S2 — CID 65128529

IUPACN-methyl-2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCCSCc1nc2c(s1)C(NC)CCC2
InChIInChI=1S/C12H20N2S2/c1-3-7-15-8-11-14-10-6-4-5-9(13-2)12(10)16-11/h9,13H,3-8H2,1-2H3
InChIKeyGHBOWFNFXKHTOY-UHFFFAOYSA-N
MW256.44 g/mol
LogP3.38
Rot. Bonds5

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

N-methyl-2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 65128529) has the molecular formula C12H20N2S2 and a molecular weight of 256.44 g/mol. Its IUPAC name is N-methyl-2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound NameN-methyl-2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID65128529
Molecular FormulaC12H20N2S2
Molecular Weight256.44 g/mol
Exact Mass256.11
IUPAC NameN-methyl-2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCCSCc1nc2c(s1)C(NC)CCC2
InChIInChI=1S/C12H20N2S2/c1-3-7-15-8-11-14-10-6-4-5-9(13-2)12(10)16-11/h9,13H,3-8H2,1-2H3
InChIKeyGHBOWFNFXKHTOY-UHFFFAOYSA-N
XLogP3.38
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 53.38
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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Related Compounds

N-methyl-2-[(2-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 66096142
2-(3,3-dimethylbutyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 114211917
2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 66146450
N,2-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 54444371
2-(3-ethylcyclopentyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 65403634
N-methyl-2-(phenoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62717405
2-[(3-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62079690
N-methyl-2-(oxan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62386843
2-butyl-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 79411549
2-(1-methoxybutyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 116727661
2-N,7-N-dimethyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
CID 112666317
2-N-[2-(dimethylamino)ethyl]-7-N-methyl-2-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
CID 62752724

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of N-methyl-2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 65128529) is N-methyl-2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for N-methyl-2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for N-methyl-2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CCCSCc1nc2c(s1)C(NC)CCC2.
What is the InChIKey of N-methyl-2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is GHBOWFNFXKHTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S2/c1-3-7-15-8-11-14-10-6-4-5-9(13-2)12(10)16-11/h9,13H,3-8H2,1-2H3.
What are the key properties of N-methyl-2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
N-methyl-2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 256.44 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 65128529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).