3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]pentan-2-amine

C12H22N2S2 — CID 115721318

IUPAC3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]pentan-2-amine
SMILESCCC(C)C(C)NCCCSc1nccs1
InChIInChI=1S/C12H22N2S2/c1-4-10(2)11(3)13-6-5-8-15-12-14-7-9-16-12/h7,9-11,13H,4-6,8H2,1-3H3
InChIKeyCUVNTRXMBRZUNJ-UHFFFAOYSA-N
MW258.46 g/mol
LogP3.65
Rot. Bonds8

About 3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]pentan-2-amine

3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]pentan-2-amine (PubChem CID 115721318) has the molecular formula C12H22N2S2 and a molecular weight of 258.46 g/mol. Its IUPAC name is 3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]pentan-2-amine.

Molecular Properties

Compound Name3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]pentan-2-amine
PubChem CID115721318
Molecular FormulaC12H22N2S2
Molecular Weight258.46 g/mol
Exact Mass258.12
IUPAC Name3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]pentan-2-amine
SMILESCCC(C)C(C)NCCCSc1nccs1
InChIInChI=1S/C12H22N2S2/c1-4-10(2)11(3)13-6-5-8-15-12-14-7-9-16-12/h7,9-11,13H,4-6,8H2,1-3H3
InChIKeyCUVNTRXMBRZUNJ-UHFFFAOYSA-N
XLogP3.65
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-Thiazol-2-yl)piperidine
CID 24261825
2-(Piperidin-4-ylmethyl)thiazole
CID 24262107
3-((1,3-Thiazol-2-yl)methyl)piperidine
CID 24262127
2-methyl-N-(1,3-thiazol-2-ylmethyl)propan-1-amine dihydrochloride
CID 46784224
Cyclopropyl(1,3-thiazol-2-yl)methanamine
CID 46785163
4-(1,3-Thiazol-2-yl)piperidine dihydrochloride
CID 47003359
Methyl[2-(1,3-thiazol-2-yl)propyl]amine
CID 64989109
2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]cyclohexan-1-amine
CID 64488437
3-fluoro-N-methyl-3-(1,3-thiazol-2-yl)pentan-1-amine
CID 71190891
1,1,1-Trifluoro-2-(1,3-thiazol-2-ylsulfanyl)pentan-3-amine
CID 61648693
N-(2-fluoroethyl)-1-(1,3-thiazol-2-yl)propan-1-amine
CID 80695177
N-(3-fluoropropyl)-1-(1,3-thiazol-2-yl)propan-1-amine
CID 81105747

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]pentan-2-amine?
The IUPAC name of 3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]pentan-2-amine (CID 115721318) is 3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]pentan-2-amine.
What is the SMILES notation for 3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]pentan-2-amine?
The canonical SMILES for 3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]pentan-2-amine is CCC(C)C(C)NCCCSc1nccs1.
What is the InChIKey of 3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]pentan-2-amine?
The InChIKey is CUVNTRXMBRZUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S2/c1-4-10(2)11(3)13-6-5-8-15-12-14-7-9-16-12/h7,9-11,13H,4-6,8H2,1-3H3.
What are the key properties of 3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]pentan-2-amine?
3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]pentan-2-amine has a molecular weight of 258.46 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]pentan-2-amine is sourced from PubChem (CID 115721318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).