N-[[4-methyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine

C13H24N2S2 — CID 82426385

IUPACN-[[4-methyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine
SMILESCCCSCc1nc(C)c(CNC(C)CC)s1
InChIInChI=1S/C13H24N2S2/c1-5-7-16-9-13-15-11(4)12(17-13)8-14-10(3)6-2/h10,14H,5-9H2,1-4H3
InChIKeyDQTFLBRTDDUPGY-UHFFFAOYSA-N
MW272.48 g/mol
LogP3.98
Rot. Bonds8

About N-[[4-methyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine

N-[[4-methyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine (PubChem CID 82426385) has the molecular formula C13H24N2S2 and a molecular weight of 272.48 g/mol. Its IUPAC name is N-[[4-methyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine.

Molecular Properties

Compound NameN-[[4-methyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine
PubChem CID82426385
Molecular FormulaC13H24N2S2
Molecular Weight272.48 g/mol
Exact Mass272.14
IUPAC NameN-[[4-methyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine
SMILESCCCSCc1nc(C)c(CNC(C)CC)s1
InChIInChI=1S/C13H24N2S2/c1-5-7-16-9-13-15-11(4)12(17-13)8-14-10(3)6-2/h10,14H,5-9H2,1-4H3
InChIKeyDQTFLBRTDDUPGY-UHFFFAOYSA-N
XLogP3.98
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.48
LogP ≤ 53.98
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-[[4-propyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine
CID 82432156
N-[[4-methyl-2-(phenoxymethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine
CID 82425948
[4-propan-2-yl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methanamine
CID 82434459
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethylsulfanylpropan-2-amine
CID 115660798
N-[[4-tert-butyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine
CID 82438789
N-[(4-ethyl-2-propyl-1,3-thiazol-5-yl)methyl]butan-2-amine
CID 82428480
N-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]butan-2-amine
CID 82427941
[4-(2-methylpropyl)-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methanamine
CID 114362112
N-[[4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82429324
N,N,4-trimethyl-5-[(pentan-2-ylamino)methyl]-1,3-thiazol-2-amine
CID 115600536
N-[[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82426303
N-[[2-(tert-butylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 65138300

Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine?
The IUPAC name of N-[[4-methyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine (CID 82426385) is N-[[4-methyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine.
What is the SMILES notation for N-[[4-methyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine?
The canonical SMILES for N-[[4-methyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine is CCCSCc1nc(C)c(CNC(C)CC)s1.
What is the InChIKey of N-[[4-methyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine?
The InChIKey is DQTFLBRTDDUPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S2/c1-5-7-16-9-13-15-11(4)12(17-13)8-14-10(3)6-2/h10,14H,5-9H2,1-4H3.
What are the key properties of N-[[4-methyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine?
N-[[4-methyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine has a molecular weight of 272.48 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine is sourced from PubChem (CID 82426385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).