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

C17H22N2S2 — CID 65128657

IUPACN-[[5-phenyl-2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
SMILESCCCSCc1nc(CNC2CC2)c(-c2ccccc2)s1
InChIInChI=1S/C17H22N2S2/c1-2-10-20-12-16-19-15(11-18-14-8-9-14)17(21-16)13-6-4-3-5-7-13/h3-7,14,18H,2,8-12H2,1H3
InChIKeyREHPNKKYXAZRLL-UHFFFAOYSA-N
MW318.51 g/mol
LogP4.71
Rot. Bonds8

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

N-[[5-phenyl-2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine (PubChem CID 65128657) has the molecular formula C17H22N2S2 and a molecular weight of 318.51 g/mol. Its IUPAC name is N-[[5-phenyl-2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-phenyl-2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
PubChem CID65128657
Molecular FormulaC17H22N2S2
Molecular Weight318.51 g/mol
Exact Mass318.12
IUPAC NameN-[[5-phenyl-2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
SMILESCCCSCc1nc(CNC2CC2)c(-c2ccccc2)s1
InChIInChI=1S/C17H22N2S2/c1-2-10-20-12-16-19-15(11-18-14-8-9-14)17(21-16)13-6-4-3-5-7-13/h3-7,14,18H,2,8-12H2,1H3
InChIKeyREHPNKKYXAZRLL-UHFFFAOYSA-N
XLogP4.71
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 54.71
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-methyl-5-phenyl-1,3-thiazol-2-yl)methyl]cyclopropanamine
CID 114994384
N-[[2-(methylsulfanylmethyl)-5-phenyl-1,3-thiazol-4-yl]methyl]ethanamine
CID 64717715
N-[(2-benzyl-4-propyl-1,3-thiazol-5-yl)methyl]cyclopropanamine
CID 82431466
N-[[2-(tert-butylsulfanylmethyl)-5-phenyl-1,3-thiazol-4-yl]methyl]ethanamine
CID 65138467
N-[(2-cyclopentyl-5-phenyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 64715192
N-[[2-(methylsulfanylmethyl)-5-phenyl-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 64715193
N-methyl-1-[5-phenyl-2-(propoxymethyl)-1,3-thiazol-4-yl]methanamine
CID 64715400
N-[(4-methyl-5-phenylthiophen-3-yl)methyl]cyclopropanamine
CID 114749039
N-[(2-tert-butyl-4-phenyl-1,3-thiazol-5-yl)methyl]cyclopropanamine
CID 81174433
N-[(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methyl]propan-2-amine
CID 64715821
N-[[4-ethyl-2-[(2-methylphenyl)methyl]-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 104841788
N,N-diethyl-2-[4-(methylaminomethyl)-5-phenyl-1,3-thiazol-2-yl]ethanamine
CID 64716662

Frequently Asked Questions

What is the IUPAC name of N-[[5-phenyl-2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-phenyl-2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine (CID 65128657) is N-[[5-phenyl-2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-phenyl-2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-phenyl-2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine is CCCSCc1nc(CNC2CC2)c(-c2ccccc2)s1.
What is the InChIKey of N-[[5-phenyl-2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine?
The InChIKey is REHPNKKYXAZRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S2/c1-2-10-20-12-16-19-15(11-18-14-8-9-14)17(21-16)13-6-4-3-5-7-13/h3-7,14,18H,2,8-12H2,1H3.
What are the key properties of N-[[5-phenyl-2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine?
N-[[5-phenyl-2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine has a molecular weight of 318.51 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-phenyl-2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 65128657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).