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

C12H17ClN4S3 — CID 17462557

IUPAC3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione
SMILESCC(C)Nc1nn(CN(C)Cc2ccc(Cl)s2)c(=S)s1
InChIInChI=1S/C12H17ClN4S3/c1-8(2)14-11-15-17(12(18)20-11)7-16(3)6-9-4-5-10(13)19-9/h4-5,8H,6-7H2,1-3H3,(H,14,15)
InChIKeySJLJGUVJUYLGLG-UHFFFAOYSA-N
MW348.95 g/mol
LogP4.30
Rot. Bonds6

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

3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione (PubChem CID 17462557) has the molecular formula C12H17ClN4S3 and a molecular weight of 348.95 g/mol. Its IUPAC name is 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione
PubChem CID17462557
Molecular FormulaC12H17ClN4S3
Molecular Weight348.95 g/mol
Exact Mass348.03
IUPAC Name3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione
SMILESCC(C)Nc1nn(CN(C)Cc2ccc(Cl)s2)c(=S)s1
InChIInChI=1S/C12H17ClN4S3/c1-8(2)14-11-15-17(12(18)20-11)7-16(3)6-9-4-5-10(13)19-9/h4-5,8H,6-7H2,1-3H3,(H,14,15)
InChIKeySJLJGUVJUYLGLG-UHFFFAOYSA-N
XLogP4.30
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.95
LogP ≤ 54.30
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-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione 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

CID 111984694
CID 111984694
CID 111984695
CID 111984695
CID 111984696
CID 111984696
CID 111984697
CID 111984697
CID 112440267
CID 112440267
CID 112440268
CID 112440268
CID 112440281
CID 112440281
CID 112440282
CID 112440282
CID 17453449
CID 17453449
CID 25995251
CID 25995251
CID 136087733
CID 136087733
CID 8483777
CID 8483777

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione (CID 17462557) is 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione is CC(C)Nc1nn(CN(C)Cc2ccc(Cl)s2)c(=S)s1.
What is the InChIKey of 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione?
The InChIKey is SJLJGUVJUYLGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4S3/c1-8(2)14-11-15-17(12(18)20-11)7-16(3)6-9-4-5-10(13)19-9/h4-5,8H,6-7H2,1-3H3,(H,14,15).
What are the key properties of 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione?
3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione has a molecular weight of 348.95 g/mol, XLogP of 4.30, 6 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-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 17462557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).