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

C13H16N2S2 — CID 55239074

IUPACN-[[4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Sc2nccs2)cc1
InChIInChI=1S/C13H16N2S2/c1-2-7-14-10-11-3-5-12(6-4-11)17-13-15-8-9-16-13/h3-6,8-9,14H,2,7,10H2,1H3
InChIKeyHSXZQGWIFDRQBN-UHFFFAOYSA-N
MW264.42 g/mol
LogP3.79
Rot. Bonds6

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

N-[[4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine (PubChem CID 55239074) has the molecular formula C13H16N2S2 and a molecular weight of 264.42 g/mol. Its IUPAC name is N-[[4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine
PubChem CID55239074
Molecular FormulaC13H16N2S2
Molecular Weight264.42 g/mol
Exact Mass264.08
IUPAC NameN-[[4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Sc2nccs2)cc1
InChIInChI=1S/C13H16N2S2/c1-2-7-14-10-11-3-5-12(6-4-11)17-13-15-8-9-16-13/h3-6,8-9,14H,2,7,10H2,1H3
InChIKeyHSXZQGWIFDRQBN-UHFFFAOYSA-N
XLogP3.79
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 53.79
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)phenyl)methanamine
CID 21066395
1-Benzyl-3-thiazol-2-yl-thiourea
CID 700723
2-Phenylthiazole
CID 547494
Cmdc.202100576, 17b
CID 145963636
1-(1-Phenyl-propyl)-3-thiazol-2-yl-thiourea
CID 3003038
Phenyl(1,3-thiazol-2-yl)methanamine
CID 20773071
[3-(1,3-Thiazol-2-YL)phenyl]methylamine
CID 18525727
3-Benzylthiazolium Bromide
CID 11608558
alpha-(Phenylmethyl)-2-thiazolemethanamine
CID 369619
N-Methyl-4-(1,3-thiazol-2-yl)benzylamine
CID 18525747
Benzyl[(1,3-thiazol-5-yl)methyl]amine
CID 21710584
N'-benzyl-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]sulfamide
CID 56878722

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine (CID 55239074) is N-[[4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(Sc2nccs2)cc1.
What is the InChIKey of N-[[4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine?
The InChIKey is HSXZQGWIFDRQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S2/c1-2-7-14-10-11-3-5-12(6-4-11)17-13-15-8-9-16-13/h3-6,8-9,14H,2,7,10H2,1H3.
What are the key properties of N-[[4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine?
N-[[4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine has a molecular weight of 264.42 g/mol, XLogP of 3.79, 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-2-ylsulfanyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 55239074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).