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

C14H18N4OS2 — CID 9323541

IUPACN-methyl-4-[[methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide
SMILESCNC(=O)c1ccc(CN(C)Cn2nc(C)sc2=S)cc1
InChIInChI=1S/C14H18N4OS2/c1-10-16-18(14(20)21-10)9-17(3)8-11-4-6-12(7-5-11)13(19)15-2/h4-7H,8-9H2,1-3H3,(H,15,19)
InChIKeyPDLJIZILZMYSNE-UHFFFAOYSA-N
MW322.46 g/mol
LogP2.43
Rot. Bonds5

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

N-methyl-4-[[methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide (PubChem CID 9323541) has the molecular formula C14H18N4OS2 and a molecular weight of 322.46 g/mol. Its IUPAC name is N-methyl-4-[[methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[[methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide
PubChem CID9323541
Molecular FormulaC14H18N4OS2
Molecular Weight322.46 g/mol
Exact Mass322.09
IUPAC NameN-methyl-4-[[methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide
SMILESCNC(=O)c1ccc(CN(C)Cn2nc(C)sc2=S)cc1
InChIInChI=1S/C14H18N4OS2/c1-10-16-18(14(20)21-10)9-17(3)8-11-4-6-12(7-5-11)13(19)15-2/h4-7H,8-9H2,1-3H3,(H,15,19)
InChIKeyPDLJIZILZMYSNE-UHFFFAOYSA-N
XLogP2.43
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]amino]methyl]benzamide
CID 9323180
N-methyl-4-[[methyl-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]amino]methyl]benzamide
CID 9323312
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
4-[[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide
CID 27393052
N-methyl-4-[[methyl-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]amino]methyl]benzamide
CID 36742051
3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione
CID 9318489
methyl 4-[[[5-(2,3-dimethylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl-methylamino]methyl]benzoate
CID 25337417
N-methyl-4-[[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]methyl]benzamide
CID 9323479
4-[[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methylamino]methyl]-N-methylbenzamide
CID 9323724
N-methyl-4-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]benzamide
CID 37213866

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide?
The IUPAC name of N-methyl-4-[[methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide (CID 9323541) is N-methyl-4-[[methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide.
What is the SMILES notation for N-methyl-4-[[methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide?
The canonical SMILES for N-methyl-4-[[methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide is CNC(=O)c1ccc(CN(C)Cn2nc(C)sc2=S)cc1.
What is the InChIKey of N-methyl-4-[[methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide?
The InChIKey is PDLJIZILZMYSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS2/c1-10-16-18(14(20)21-10)9-17(3)8-11-4-6-12(7-5-11)13(19)15-2/h4-7H,8-9H2,1-3H3,(H,15,19).
What are the key properties of N-methyl-4-[[methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide?
N-methyl-4-[[methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide has a molecular weight of 322.46 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide is sourced from PubChem (CID 9323541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).