N-[[6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-pyridinyl]methyl]propan-1-amine

C12H16N4S3 — CID 115383866

IUPACN-[[6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Sc2nnc(SC)s2)nc1
InChIInChI=1S/C12H16N4S3/c1-3-6-13-7-9-4-5-10(14-8-9)18-12-16-15-11(17-2)19-12/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyXVWHHHDAEILRKM-UHFFFAOYSA-N
MW312.49 g/mol
LogP3.31
Rot. Bonds7

About N-[[6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-pyridinyl]methyl]propan-1-amine

N-[[6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-pyridinyl]methyl]propan-1-amine (PubChem CID 115383866) has the molecular formula C12H16N4S3 and a molecular weight of 312.49 g/mol. Its IUPAC name is N-[[6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-pyridinyl]methyl]propan-1-amine
PubChem CID115383866
Molecular FormulaC12H16N4S3
Molecular Weight312.49 g/mol
Exact Mass312.05
IUPAC NameN-[[6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Sc2nnc(SC)s2)nc1
InChIInChI=1S/C12H16N4S3/c1-3-6-13-7-9-4-5-10(14-8-9)18-12-16-15-11(17-2)19-12/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyXVWHHHDAEILRKM-UHFFFAOYSA-N
XLogP3.31
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.49
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-pyridinyl]methyl]propan-1-amine with MolForge

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Related Compounds

N-methyl-1-[6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-pyridinyl]methanamine
CID 115383909
N-[(6-methylsulfanyl-3-pyridinyl)methyl]propan-1-amine
CID 80651243
N-[[6-(4-fluorophenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine
CID 80639944
N-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
CID 115383871
N-[[6-(3-methylphenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine
CID 80650829
N-[[6-(2,5-dichlorophenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine
CID 80640608
6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyridine-3-carbonitrile
CID 47150238
4-ethyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one
CID 80651650
6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylpyrazin-2-amine
CID 115384424
2-methoxy-N-[[6-(1,3-thiazol-2-ylsulfanyl)-3-pyridinyl]methyl]ethanamine
CID 80651411
2-methyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propan-1-ol
CID 80651178
N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine
CID 115383292

Frequently Asked Questions

What is the IUPAC name of N-[[6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-pyridinyl]methyl]propan-1-amine (CID 115383866) is N-[[6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-pyridinyl]methyl]propan-1-amine is CCCNCc1ccc(Sc2nnc(SC)s2)nc1.
What is the InChIKey of N-[[6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-pyridinyl]methyl]propan-1-amine?
The InChIKey is XVWHHHDAEILRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S3/c1-3-6-13-7-9-4-5-10(14-8-9)18-12-16-15-11(17-2)19-12/h4-5,8,13H,3,6-7H2,1-2H3.
What are the key properties of N-[[6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-pyridinyl]methyl]propan-1-amine?
N-[[6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-pyridinyl]methyl]propan-1-amine has a molecular weight of 312.49 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 115383866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).