N-[[2-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine

C14H18N2S2 — CID 55238882

IUPACN-[[2-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCc1cc(Sc2nccs2)ccc1CNC(C)C
InChIInChI=1S/C14H18N2S2/c1-10(2)16-9-12-4-5-13(8-11(12)3)18-14-15-6-7-17-14/h4-8,10,16H,9H2,1-3H3
InChIKeyYVVQWAVAKTYBHT-UHFFFAOYSA-N
MW278.45 g/mol
LogP4.10
Rot. Bonds5

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

N-[[2-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine (PubChem CID 55238882) has the molecular formula C14H18N2S2 and a molecular weight of 278.45 g/mol. Its IUPAC name is N-[[2-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
PubChem CID55238882
Molecular FormulaC14H18N2S2
Molecular Weight278.45 g/mol
Exact Mass278.09
IUPAC NameN-[[2-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCc1cc(Sc2nccs2)ccc1CNC(C)C
InChIInChI=1S/C14H18N2S2/c1-10(2)16-9-12-4-5-13(8-11(12)3)18-14-15-6-7-17-14/h4-8,10,16H,9H2,1-3H3
InChIKeyYVVQWAVAKTYBHT-UHFFFAOYSA-N
XLogP4.10
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.45
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 63806520
N-[[4-(4-chlorophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine
CID 63806775
N-[[3-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 114070338
N-[[4-(2-bromophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine
CID 63807646
N-[[2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 63814939
N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]propan-2-amine
CID 63812975
2-(4-methylphenyl)sulfanyl-1,3-thiazole
CID 18712779
N-[[2-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 63809195
N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methyl]propan-2-amine
CID 63805114
2-methyl-N-[[3-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 63813301
N-[[4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 55239074
N-[[4-(2-ethylimidazol-1-yl)-2-methylphenyl]methyl]propan-2-amine
CID 62129142

Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine (CID 55238882) is N-[[2-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine is Cc1cc(Sc2nccs2)ccc1CNC(C)C.
What is the InChIKey of N-[[2-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine?
The InChIKey is YVVQWAVAKTYBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S2/c1-10(2)16-9-12-4-5-13(8-11(12)3)18-14-15-6-7-17-14/h4-8,10,16H,9H2,1-3H3.
What are the key properties of N-[[2-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine?
N-[[2-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine has a molecular weight of 278.45 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 55238882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).