3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione

C14H20N4S3 — CID 46664888

IUPAC3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione
SMILESCSc1nn(CN(C)Cc2ccc(N(C)C)cc2)c(=S)s1
InChIInChI=1S/C14H20N4S3/c1-16(2)12-7-5-11(6-8-12)9-17(3)10-18-14(19)21-13(15-18)20-4/h5-8H,9-10H2,1-4H3
InChIKeyUTCKQLABQCADQH-UHFFFAOYSA-N
MW340.54 g/mol
LogP3.55
Rot. Bonds6

About 3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione

3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione (PubChem CID 46664888) has the molecular formula C14H20N4S3 and a molecular weight of 340.54 g/mol. Its IUPAC name is 3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione
PubChem CID46664888
Molecular FormulaC14H20N4S3
Molecular Weight340.54 g/mol
Exact Mass340.09
IUPAC Name3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione
SMILESCSc1nn(CN(C)Cc2ccc(N(C)C)cc2)c(=S)s1
InChIInChI=1S/C14H20N4S3/c1-16(2)12-7-5-11(6-8-12)9-17(3)10-18-14(19)21-13(15-18)20-4/h5-8H,9-10H2,1-4H3
InChIKeyUTCKQLABQCADQH-UHFFFAOYSA-N
XLogP3.55
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-[[methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide
CID 9323700
N-methyl-4-[[methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide
CID 9323541
2-[[4-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 17451094
3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione
CID 9322302
3-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione
CID 9243566
3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione
CID 9318489
2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 17445551
2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
CID 30247345
2-[[4-[[benzhydryl(methyl)amino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 17475911
5-cyclopropyl-2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 27083338
methyl 4-[[[5-(2,3-dimethylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl-methylamino]methyl]benzoate
CID 25337417
N,N-dimethyl-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]aniline
CID 75402177

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione (CID 46664888) is 3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione is CSc1nn(CN(C)Cc2ccc(N(C)C)cc2)c(=S)s1.
What is the InChIKey of 3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione?
The InChIKey is UTCKQLABQCADQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S3/c1-16(2)12-7-5-11(6-8-12)9-17(3)10-18-14(19)21-13(15-18)20-4/h5-8H,9-10H2,1-4H3.
What are the key properties of 3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione?
3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione has a molecular weight of 340.54 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 46664888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).