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

C14H18N2S2 — CID 113384866

IUPACN-[[4-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(SCc2cscn2)cc1
InChIInChI=1S/C14H18N2S2/c1-11(2)15-7-12-3-5-14(6-4-12)18-9-13-8-17-10-16-13/h3-6,8,10-11,15H,7,9H2,1-2H3
InChIKeyGJMKHHAZSWICNW-UHFFFAOYSA-N
MW278.45 g/mol
LogP3.93
Rot. Bonds6

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

N-[[4-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methyl]propan-2-amine (PubChem CID 113384866) has the molecular formula C14H18N2S2 and a molecular weight of 278.45 g/mol. Its IUPAC name is N-[[4-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methyl]propan-2-amine
PubChem CID113384866
Molecular FormulaC14H18N2S2
Molecular Weight278.45 g/mol
Exact Mass278.09
IUPAC NameN-[[4-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(SCc2cscn2)cc1
InChIInChI=1S/C14H18N2S2/c1-11(2)15-7-12-3-5-14(6-4-12)18-9-13-8-17-10-16-13/h3-6,8,10-11,15H,7,9H2,1-2H3
InChIKeyGJMKHHAZSWICNW-UHFFFAOYSA-N
XLogP3.93
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazole
CID 91538393
3-[4-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-1-ol
CID 66128342
N-[[3-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66348256
N-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine
CID 66065135
4-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 163560062
1-(4-methylsulfanylphenyl)-N-[2-(1,3-thiazol-4-yl)ethyl]ethanamine
CID 55261999
[3-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanamine
CID 66353488
N-[(4-propan-2-ylphenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 115879113
N-(2-methyl-6-propan-2-ylphenyl)-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 24630594
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18170167
2-methyl-N-propan-2-yl-3-(1,3-thiazol-4-yl)propan-1-amine
CID 62530688
N-[[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 114859726

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methyl]propan-2-amine (CID 113384866) is N-[[4-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(SCc2cscn2)cc1.
What is the InChIKey of N-[[4-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methyl]propan-2-amine?
The InChIKey is GJMKHHAZSWICNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S2/c1-11(2)15-7-12-3-5-14(6-4-12)18-9-13-8-17-10-16-13/h3-6,8,10-11,15H,7,9H2,1-2H3.
What are the key properties of N-[[4-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methyl]propan-2-amine?
N-[[4-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methyl]propan-2-amine has a molecular weight of 278.45 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 113384866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).