3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione

C10H13ClN4S3 — CID 9236845

IUPAC3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione
SMILESCNc1nn(CN(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)
InChIKeyJGXAPDDGLIEXJY-UHFFFAOYSA-N
MW320.90 g/mol
LogP3.52
Rot. Bonds5

About 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione

3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione (PubChem CID 9236845) has the molecular formula C10H13ClN4S3 and a molecular weight of 320.90 g/mol. Its IUPAC name is 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione
PubChem CID9236845
Molecular FormulaC10H13ClN4S3
Molecular Weight320.90 g/mol
Exact Mass320.00
IUPAC Name3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione
SMILESCNc1nn(CN(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)
InChIKeyJGXAPDDGLIEXJY-UHFFFAOYSA-N
XLogP3.52
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.90
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione with MolForge

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Related Compounds

1-(5-Chloro-thiophen-2-ylmethyl)-1,3-dihydro-imidazole-2-thione
CID 14788187
1-[(5-Chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111984695
1-[(5-Chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)guanidine
CID 111984697
1-[(5-Chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(5,5,5-trifluoropentyl)guanidine
CID 112440268
1-[(5-Chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-(5,5,5-trifluoropentyl)guanidine
CID 112440282
3-[[(5-Chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione
CID 17453449
2-[[(5-Chlorothiophen-2-yl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 25995251
3-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1,2-dihydro-1,3,5-triazin-6-imine
CID 136087733
methyl N-[(5-chlorothiophen-2-yl)methylcarbamoyl]carbamimidothioate
CID 140668406
1-[(5-Chlorothiophen-2-yl)methyl]-2-methyl-3-nitrosoguanidine
CID 163516285
1-[(5-Chlorothiophen-2-yl)methyl]-1,3-dimethylthiourea
CID 8487179
1-[(5-Chlorothiophen-2-yl)methyl]-3-cyclopropyl-1-methylthiourea
CID 8487213

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione (CID 9236845) is 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione is CNc1nn(CN(C)Cc2ccc(Cl)s2)c(=S)s1.
What is the InChIKey of 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione?
The InChIKey is JGXAPDDGLIEXJY-UHFFFAOYSA-N. 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).
What are the key properties of 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione?
3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione has a molecular weight of 320.90 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 9236845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).