[4-(2-methylpropyl)-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methanamine

C12H22N2S2 — CID 114362112

IUPAC[4-(2-methylpropyl)-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methanamine
SMILESCCCSCc1nc(CC(C)C)c(CN)s1
InChIInChI=1S/C12H22N2S2/c1-4-5-15-8-12-14-10(6-9(2)3)11(7-13)16-12/h9H,4-8,13H2,1-3H3
InChIKeyRLJYIPMFLGRSNY-UHFFFAOYSA-N
MW258.46 g/mol
LogP3.44
Rot. Bonds7

About [4-(2-methylpropyl)-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methanamine

[4-(2-methylpropyl)-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methanamine (PubChem CID 114362112) has the molecular formula C12H22N2S2 and a molecular weight of 258.46 g/mol. Its IUPAC name is [4-(2-methylpropyl)-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methanamine.

Molecular Properties

Compound Name[4-(2-methylpropyl)-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methanamine
PubChem CID114362112
Molecular FormulaC12H22N2S2
Molecular Weight258.46 g/mol
Exact Mass258.12
IUPAC Name[4-(2-methylpropyl)-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methanamine
SMILESCCCSCc1nc(CC(C)C)c(CN)s1
InChIInChI=1S/C12H22N2S2/c1-4-5-15-8-12-14-10(6-9(2)3)11(7-13)16-12/h9H,4-8,13H2,1-3H3
InChIKeyRLJYIPMFLGRSNY-UHFFFAOYSA-N
XLogP3.44
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.46
LogP ≤ 53.44
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

[4-(2-methylpropyl)-2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-5-yl]methanamine
CID 114361998
[4-propan-2-yl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methanamine
CID 82434459
[2-(cyclopropylmethyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanamine
CID 114362179
N-[[4-propyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine
CID 82432156
[2-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanamine
CID 114362062
[2-[(3-bromophenyl)sulfanylmethyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanamine
CID 114362240
[2-[(2-bromophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanamine
CID 114362094
N-[[4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82429324
[2-(1-ethoxyethyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanamine
CID 114362256
N-[[4-(2-methylpropyl)-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 114368777
N-[[4-methyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine
CID 82426385
[2-(1-ethoxybutyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanamine
CID 114362116

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropyl)-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methanamine?
The IUPAC name of [4-(2-methylpropyl)-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methanamine (CID 114362112) is [4-(2-methylpropyl)-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methanamine.
What is the SMILES notation for [4-(2-methylpropyl)-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methanamine?
The canonical SMILES for [4-(2-methylpropyl)-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methanamine is CCCSCc1nc(CC(C)C)c(CN)s1.
What is the InChIKey of [4-(2-methylpropyl)-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methanamine?
The InChIKey is RLJYIPMFLGRSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S2/c1-4-5-15-8-12-14-10(6-9(2)3)11(7-13)16-12/h9H,4-8,13H2,1-3H3.
What are the key properties of [4-(2-methylpropyl)-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methanamine?
[4-(2-methylpropyl)-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methanamine has a molecular weight of 258.46 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropyl)-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methanamine is sourced from PubChem (CID 114362112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).