N-methyl-3-[2-(thian-4-yl)-1,3-thiazol-4-yl]propan-1-amine

C12H20N2S2 — CID 115087886

IUPACN-methyl-3-[2-(thian-4-yl)-1,3-thiazol-4-yl]propan-1-amine
SMILESCNCCCc1csc(C2CCSCC2)n1
InChIInChI=1S/C12H20N2S2/c1-13-6-2-3-11-9-16-12(14-11)10-4-7-15-8-5-10/h9-10,13H,2-8H2,1H3
InChIKeyJPUIJRRWRCAWAE-UHFFFAOYSA-N
MW256.44 g/mol
LogP2.91
Rot. Bonds5

About N-methyl-3-[2-(thian-4-yl)-1,3-thiazol-4-yl]propan-1-amine

N-methyl-3-[2-(thian-4-yl)-1,3-thiazol-4-yl]propan-1-amine (PubChem CID 115087886) has the molecular formula C12H20N2S2 and a molecular weight of 256.44 g/mol. Its IUPAC name is N-methyl-3-[2-(thian-4-yl)-1,3-thiazol-4-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[2-(thian-4-yl)-1,3-thiazol-4-yl]propan-1-amine
PubChem CID115087886
Molecular FormulaC12H20N2S2
Molecular Weight256.44 g/mol
Exact Mass256.11
IUPAC NameN-methyl-3-[2-(thian-4-yl)-1,3-thiazol-4-yl]propan-1-amine
SMILESCNCCCc1csc(C2CCSCC2)n1
InChIInChI=1S/C12H20N2S2/c1-13-6-2-3-11-9-16-12(14-11)10-4-7-15-8-5-10/h9-10,13H,2-8H2,1H3
InChIKeyJPUIJRRWRCAWAE-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
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-3-[2-(thian-4-yl)-1,3-oxazol-4-yl]propan-1-amine
CID 115082248
3-[2-(1,1-dioxothian-2-yl)-1,3-thiazol-4-yl]-N-methylpropan-1-amine
CID 115088576
N-methyl-2-[2-(thian-4-ylmethyl)-1,3-thiazol-4-yl]ethanamine
CID 115088156
1-(2-cyclohexyl-1,3-thiazol-4-yl)-N-methylmethanamine
CID 61280857
2-[2-(3-ethylcyclohexyl)-1,3-thiazol-4-yl]-N-methylethanamine
CID 114275580
4-butyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole
CID 70641697
3-[2-(thian-3-yl)-1,3-thiazol-4-yl]propan-1-amine
CID 115088318
3-[2-(thiolan-3-yl)-1,3-thiazol-4-yl]propanoic acid
CID 115087775
4-(2-cyclobutyl-1,3-thiazol-4-yl)butan-2-one
CID 116890297
N-methyl-3-[2-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazol-4-yl]propan-1-amine
CID 115088029
N-methyl-3-[2-(pyrrolidin-3-ylmethyl)-1,3-thiazol-4-yl]propan-1-amine
CID 115088028
N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 61281051

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-(thian-4-yl)-1,3-thiazol-4-yl]propan-1-amine?
The IUPAC name of N-methyl-3-[2-(thian-4-yl)-1,3-thiazol-4-yl]propan-1-amine (CID 115087886) is N-methyl-3-[2-(thian-4-yl)-1,3-thiazol-4-yl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[2-(thian-4-yl)-1,3-thiazol-4-yl]propan-1-amine?
The canonical SMILES for N-methyl-3-[2-(thian-4-yl)-1,3-thiazol-4-yl]propan-1-amine is CNCCCc1csc(C2CCSCC2)n1.
What is the InChIKey of N-methyl-3-[2-(thian-4-yl)-1,3-thiazol-4-yl]propan-1-amine?
The InChIKey is JPUIJRRWRCAWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S2/c1-13-6-2-3-11-9-16-12(14-11)10-4-7-15-8-5-10/h9-10,13H,2-8H2,1H3.
What are the key properties of N-methyl-3-[2-(thian-4-yl)-1,3-thiazol-4-yl]propan-1-amine?
N-methyl-3-[2-(thian-4-yl)-1,3-thiazol-4-yl]propan-1-amine has a molecular weight of 256.44 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-(thian-4-yl)-1,3-thiazol-4-yl]propan-1-amine is sourced from PubChem (CID 115087886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).