N-methyl-4-[[methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide

C16H22N4OS3 — CID 9323700

IUPACN-methyl-4-[[methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide
SMILESCCCSc1nn(CN(C)Cc2ccc(C(=O)NC)cc2)c(=S)s1
InChIInChI=1S/C16H22N4OS3/c1-4-9-23-15-18-20(16(22)24-15)11-19(3)10-12-5-7-13(8-6-12)14(21)17-2/h5-8H,4,9-11H2,1-3H3,(H,17,21)
InChIKeyKIDMMVSZSQUIOX-UHFFFAOYSA-N
MW382.58 g/mol
LogP3.63
Rot. Bonds8

About N-methyl-4-[[methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide

N-methyl-4-[[methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide (PubChem CID 9323700) has the molecular formula C16H22N4OS3 and a molecular weight of 382.58 g/mol. Its IUPAC name is N-methyl-4-[[methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[[methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide
PubChem CID9323700
Molecular FormulaC16H22N4OS3
Molecular Weight382.58 g/mol
Exact Mass382.10
IUPAC NameN-methyl-4-[[methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide
SMILESCCCSc1nn(CN(C)Cc2ccc(C(=O)NC)cc2)c(=S)s1
InChIInChI=1S/C16H22N4OS3/c1-4-9-23-15-18-20(16(22)24-15)11-19(3)10-12-5-7-13(8-6-12)14(21)17-2/h5-8H,4,9-11H2,1-3H3,(H,17,21)
InChIKeyKIDMMVSZSQUIOX-UHFFFAOYSA-N
XLogP3.63
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.58
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-methyl-4-[[methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-4-[[methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide
CID 9323541
3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione
CID 9322302
N-methyl-4-[[methyl-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]amino]methyl]benzamide
CID 9323180
4-[[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide
CID 9323214
4-[[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]methyl]-N-methylbenzamide
CID 27393082
3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione
CID 46664888
2-[[4-[[benzhydryl(methyl)amino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 17475911
N-methyl-4-[[methyl-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]amino]methyl]benzamide
CID 9323312
2-[[4-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 17451094
4-[[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide
CID 27393052
4-[[ethylsulfonyl(methyl)amino]methyl]-N-methylbenzamide
CID 47371529
N-methyl-4-[[methyl-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]amino]methyl]benzamide
CID 36742051

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide?
The IUPAC name of N-methyl-4-[[methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide (CID 9323700) is N-methyl-4-[[methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide.
What is the SMILES notation for N-methyl-4-[[methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide?
The canonical SMILES for N-methyl-4-[[methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide is CCCSc1nn(CN(C)Cc2ccc(C(=O)NC)cc2)c(=S)s1.
What is the InChIKey of N-methyl-4-[[methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide?
The InChIKey is KIDMMVSZSQUIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS3/c1-4-9-23-15-18-20(16(22)24-15)11-19(3)10-12-5-7-13(8-6-12)14(21)17-2/h5-8H,4,9-11H2,1-3H3,(H,17,21).
What are the key properties of N-methyl-4-[[methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide?
N-methyl-4-[[methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide has a molecular weight of 382.58 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide is sourced from PubChem (CID 9323700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).