N-[1-(3,4-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]propan-1-amine

C15H21N3S2 — CID 64649776

IUPACN-[1-(3,4-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSc1nncs1)c1ccc(C)c(C)c1
InChIInChI=1S/C15H21N3S2/c1-4-7-16-14(9-19-15-18-17-10-20-15)13-6-5-11(2)12(3)8-13/h5-6,8,10,14,16H,4,7,9H2,1-3H3
InChIKeyQSCOBIFUUSKYFF-UHFFFAOYSA-N
MW307.49 g/mol
LogP3.99
Rot. Bonds7

About N-[1-(3,4-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]propan-1-amine

N-[1-(3,4-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]propan-1-amine (PubChem CID 64649776) has the molecular formula C15H21N3S2 and a molecular weight of 307.49 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]propan-1-amine
PubChem CID64649776
Molecular FormulaC15H21N3S2
Molecular Weight307.49 g/mol
Exact Mass307.12
IUPAC NameN-[1-(3,4-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSc1nncs1)c1ccc(C)c(C)c1
InChIInChI=1S/C15H21N3S2/c1-4-7-16-14(9-19-15-18-17-10-20-15)13-6-5-11(2)12(3)8-13/h5-6,8,10,14,16H,4,7,9H2,1-3H3
InChIKeyQSCOBIFUUSKYFF-UHFFFAOYSA-N
XLogP3.99
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine
CID 64649265
N-propyl-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine
CID 64648403
N-[1-(3,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethyl]propan-1-amine
CID 64620598
N-[1-(3,4-dimethylphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine
CID 107763957
N-[1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethyl]propan-1-amine
CID 64610659
N-methyl-1-(4-propan-2-ylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine
CID 64649193
1-(3,4-dimethylphenyl)-4-methyl-N-propylpentan-1-amine
CID 43493981
3-(3,4-dimethylphenyl)-3-(propylamino)propanamide
CID 65235384
N-[1-(3,4-dimethylphenyl)-2-propylsulfonylethyl]propan-1-amine
CID 64646093
N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethyl]propan-1-amine
CID 64650429
1-(3,4-dimethylphenyl)-3-methyl-N-propylbut-3-en-1-amine
CID 105004182
1-(3,4-dimethylphenyl)-N-ethyl-2-pyrimidin-2-ylsulfanylethanamine
CID 64650599

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3,4-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]propan-1-amine (CID 64649776) is N-[1-(3,4-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]propan-1-amine is CCCNC(CSc1nncs1)c1ccc(C)c(C)c1.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]propan-1-amine?
The InChIKey is QSCOBIFUUSKYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S2/c1-4-7-16-14(9-19-15-18-17-10-20-15)13-6-5-11(2)12(3)8-13/h5-6,8,10,14,16H,4,7,9H2,1-3H3.
What are the key properties of N-[1-(3,4-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]propan-1-amine?
N-[1-(3,4-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]propan-1-amine has a molecular weight of 307.49 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]propan-1-amine is sourced from PubChem (CID 64649776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).