2-methyl-N-[3-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine

C16H23N3S2 — CID 79212726

IUPAC2-methyl-N-[3-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine
SMILESCSc1ccc(-c2nnc(CCCNCC(C)C)s2)cc1
InChIInChI=1S/C16H23N3S2/c1-12(2)11-17-10-4-5-15-18-19-16(21-15)13-6-8-14(20-3)9-7-13/h6-9,12,17H,4-5,10-11H2,1-3H3
InChIKeyHZRWJRDSDFEDDB-UHFFFAOYSA-N
MW321.51 g/mol
LogP4.11
Rot. Bonds8

About 2-methyl-N-[3-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine

2-methyl-N-[3-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine (PubChem CID 79212726) has the molecular formula C16H23N3S2 and a molecular weight of 321.51 g/mol. Its IUPAC name is 2-methyl-N-[3-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[3-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine
PubChem CID79212726
Molecular FormulaC16H23N3S2
Molecular Weight321.51 g/mol
Exact Mass321.13
IUPAC Name2-methyl-N-[3-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine
SMILESCSc1ccc(-c2nnc(CCCNCC(C)C)s2)cc1
InChIInChI=1S/C16H23N3S2/c1-12(2)11-17-10-4-5-15-18-19-16(21-15)13-6-8-14(20-3)9-7-13/h6-9,12,17H,4-5,10-11H2,1-3H3
InChIKeyHZRWJRDSDFEDDB-UHFFFAOYSA-N
XLogP4.11
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine
CID 79206259
N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
CID 82877116
2-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 79205794
2-(2-chloroethyl)-5-(4-methylsulfanylphenyl)-1,3,4-thiadiazole
CID 79206364
N-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
CID 81480568
N-[3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
CID 81448764
2-methyl-N-[3-[5-(propoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine
CID 107941994
2-butyl-5-(4-ethylphenyl)-1,3,4-thiadiazole
CID 19880000
N-(2-methoxyethyl)-3-[5-(2-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 79212727
2-methyl-N-[3-(4-phenylphenyl)propyl]propan-1-amine
CID 65454764
3-[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 81306922
3-[5-(5-bromothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
CID 107966932

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[3-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine (CID 79212726) is 2-methyl-N-[3-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[3-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[3-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine is CSc1ccc(-c2nnc(CCCNCC(C)C)s2)cc1.
What is the InChIKey of 2-methyl-N-[3-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine?
The InChIKey is HZRWJRDSDFEDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S2/c1-12(2)11-17-10-4-5-15-18-19-16(21-15)13-6-8-14(20-3)9-7-13/h6-9,12,17H,4-5,10-11H2,1-3H3.
What are the key properties of 2-methyl-N-[3-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine?
2-methyl-N-[3-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine has a molecular weight of 321.51 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine is sourced from PubChem (CID 79212726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).