2-[[4-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C13H15ClN4OS3 — CID 17451094

IUPAC2-[[4-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCN(Cc1cccc(Cl)c1)Cn1nc(SCC(N)=O)sc1=S
InChIInChI=1S/C13H15ClN4OS3/c1-17(6-9-3-2-4-10(14)5-9)8-18-13(20)22-12(16-18)21-7-11(15)19/h2-5H,6-8H2,1H3,(H2,15,19)
InChIKeyZSHXZIADRFBFFX-UHFFFAOYSA-N
MW374.94 g/mol
LogP2.99
Rot. Bonds7

About 2-[[4-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

2-[[4-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 17451094) has the molecular formula C13H15ClN4OS3 and a molecular weight of 374.94 g/mol. Its IUPAC name is 2-[[4-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID17451094
Molecular FormulaC13H15ClN4OS3
Molecular Weight374.94 g/mol
Exact Mass374.01
IUPAC Name2-[[4-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCN(Cc1cccc(Cl)c1)Cn1nc(SCC(N)=O)sc1=S
InChIInChI=1S/C13H15ClN4OS3/c1-17(6-9-3-2-4-10(14)5-9)8-18-13(20)22-12(16-18)21-7-11(15)19/h2-5H,6-8H2,1H3,(H2,15,19)
InChIKeyZSHXZIADRFBFFX-UHFFFAOYSA-N
XLogP2.99
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.94
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[(3-chlorophenyl)methyl-methylamino]acetamide
CID 9041843
1-[(3-chlorophenyl)methyl-methylamino]propan-2-one
CID 60650818
3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione
CID 46664888
N-methyl-4-[[methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide
CID 9323541
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 2688317
2-(3-chlorophenyl)sulfanylacetamide
CID 62647381
N-[(3-chlorophenyl)methyl]-N',N'-diethyl-N-methylethane-1,2-diamine
CID 784062
1-[(3-chlorophenyl)methyl-methylamino]-3-methylbutan-2-one
CID 79395557
1-[(3-chlorophenyl)methyl]-1-hydroxyurea
CID 134087459
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76903702
hydrazinyl 3-[(3-chlorophenyl)methyl-methylamino]propanoate
CID 66337674
5-[(3-chlorophenyl)methyl-methylamino]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063573

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 17451094) is 2-[[4-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CN(Cc1cccc(Cl)c1)Cn1nc(SCC(N)=O)sc1=S.
What is the InChIKey of 2-[[4-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is ZSHXZIADRFBFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4OS3/c1-17(6-9-3-2-4-10(14)5-9)8-18-13(20)22-12(16-18)21-7-11(15)19/h2-5H,6-8H2,1H3,(H2,15,19).
What are the key properties of 2-[[4-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
2-[[4-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 374.94 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 17451094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).