(5-chlorothiophen-2-yl)methyl-methyl-[[5-(methylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium

C10H14ClN4S3+ — CID 9236844

IUPAC(5-chlorothiophen-2-yl)methyl-methyl-[[5-(methylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium
SMILESCNc1nn(C[NH+](C)Cc2ccc(Cl)s2)c(=S)s1
InChIInChI=1S/C10H13ClN4S3/c1-12-9-13-15(10(16)18-9)6-14(2)5-7-3-4-8(11)17-7/h3-4H,5-6H2,1-2H3,(H,12,13)/p+1
InChIKeyJGXAPDDGLIEXJY-UHFFFAOYSA-O
MW321.90 g/mol
LogP2.10
Rot. Bonds5

About (5-chlorothiophen-2-yl)methyl-methyl-[[5-(methylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium

(5-chlorothiophen-2-yl)methyl-methyl-[[5-(methylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium (PubChem CID 9236844) has the molecular formula C10H14ClN4S3+ and a molecular weight of 321.90 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl-methyl-[[5-(methylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl-methyl-[[5-(methylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium
PubChem CID9236844
Molecular FormulaC10H14ClN4S3+
Molecular Weight321.90 g/mol
Exact Mass321.01
IUPAC Name(5-chlorothiophen-2-yl)methyl-methyl-[[5-(methylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium
SMILESCNc1nn(C[NH+](C)Cc2ccc(Cl)s2)c(=S)s1
InChIInChI=1S/C10H13ClN4S3/c1-12-9-13-15(10(16)18-9)6-14(2)5-7-3-4-8(11)17-7/h3-4H,5-6H2,1-2H3,(H,12,13)/p+1
InChIKeyJGXAPDDGLIEXJY-UHFFFAOYSA-O
XLogP2.10
TPSA34.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.90
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl-methyl-[[5-(methylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium?
The IUPAC name of (5-chlorothiophen-2-yl)methyl-methyl-[[5-(methylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium (CID 9236844) is (5-chlorothiophen-2-yl)methyl-methyl-[[5-(methylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl-methyl-[[5-(methylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl-methyl-[[5-(methylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium is CNc1nn(C[NH+](C)Cc2ccc(Cl)s2)c(=S)s1.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl-methyl-[[5-(methylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium?
The InChIKey is JGXAPDDGLIEXJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H13ClN4S3/c1-12-9-13-15(10(16)18-9)6-14(2)5-7-3-4-8(11)17-7/h3-4H,5-6H2,1-2H3,(H,12,13)/p+1.
What are the key properties of (5-chlorothiophen-2-yl)methyl-methyl-[[5-(methylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium?
(5-chlorothiophen-2-yl)methyl-methyl-[[5-(methylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium has a molecular weight of 321.90 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl-methyl-[[5-(methylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium is sourced from PubChem (CID 9236844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).