4-[4-(diethylcarbamothioylamino)butyl]-2,3-dimethyl-3H-1,2,4-triazole-5-thiolate

C13H26N5S2- — CID 22947561

IUPAC4-[4-(diethylcarbamothioylamino)butyl]-2,3-dimethyl-3H-1,2,4-triazole-5-thiolate
SMILESCCN(CC)C(=S)NCCCCN1C([S-])=NN(C)C1C
InChIInChI=1S/C13H27N5S2/c1-5-17(6-2)12(19)14-9-7-8-10-18-11(3)16(4)15-13(18)20/h11H,5-10H2,1-4H3,(H,14,19)(H,15,20)/p-1
InChIKeyRMYOJEGJHVHFEJ-UHFFFAOYSA-M
MW316.52 g/mol
LogP1.39
Rot. Bonds7

About 4-[4-(diethylcarbamothioylamino)butyl]-2,3-dimethyl-3H-1,2,4-triazole-5-thiolate

4-[4-(diethylcarbamothioylamino)butyl]-2,3-dimethyl-3H-1,2,4-triazole-5-thiolate (PubChem CID 22947561) has the molecular formula C13H26N5S2- and a molecular weight of 316.52 g/mol. Its IUPAC name is 4-[4-(diethylcarbamothioylamino)butyl]-2,3-dimethyl-3H-1,2,4-triazole-5-thiolate.

Molecular Properties

Compound Name4-[4-(diethylcarbamothioylamino)butyl]-2,3-dimethyl-3H-1,2,4-triazole-5-thiolate
PubChem CID22947561
Molecular FormulaC13H26N5S2-
Molecular Weight316.52 g/mol
Exact Mass316.16
IUPAC Name4-[4-(diethylcarbamothioylamino)butyl]-2,3-dimethyl-3H-1,2,4-triazole-5-thiolate
SMILESCCN(CC)C(=S)NCCCCN1C([S-])=NN(C)C1C
InChIInChI=1S/C13H27N5S2/c1-5-17(6-2)12(19)14-9-7-8-10-18-11(3)16(4)15-13(18)20/h11H,5-10H2,1-4H3,(H,14,19)(H,15,20)/p-1
InChIKeyRMYOJEGJHVHFEJ-UHFFFAOYSA-M
XLogP1.39
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.52
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 4-[4-(diethylcarbamothioylamino)butyl]-2,3-dimethyl-3H-1,2,4-triazole-5-thiolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(diethylcarbamothioylamino)butyl]-2,3-dimethyl-3H-1,2,4-triazole-5-thiolate?
The IUPAC name of 4-[4-(diethylcarbamothioylamino)butyl]-2,3-dimethyl-3H-1,2,4-triazole-5-thiolate (CID 22947561) is 4-[4-(diethylcarbamothioylamino)butyl]-2,3-dimethyl-3H-1,2,4-triazole-5-thiolate.
What is the SMILES notation for 4-[4-(diethylcarbamothioylamino)butyl]-2,3-dimethyl-3H-1,2,4-triazole-5-thiolate?
The canonical SMILES for 4-[4-(diethylcarbamothioylamino)butyl]-2,3-dimethyl-3H-1,2,4-triazole-5-thiolate is CCN(CC)C(=S)NCCCCN1C([S-])=NN(C)C1C.
What is the InChIKey of 4-[4-(diethylcarbamothioylamino)butyl]-2,3-dimethyl-3H-1,2,4-triazole-5-thiolate?
The InChIKey is RMYOJEGJHVHFEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H27N5S2/c1-5-17(6-2)12(19)14-9-7-8-10-18-11(3)16(4)15-13(18)20/h11H,5-10H2,1-4H3,(H,14,19)(H,15,20)/p-1.
What are the key properties of 4-[4-(diethylcarbamothioylamino)butyl]-2,3-dimethyl-3H-1,2,4-triazole-5-thiolate?
4-[4-(diethylcarbamothioylamino)butyl]-2,3-dimethyl-3H-1,2,4-triazole-5-thiolate has a molecular weight of 316.52 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diethylcarbamothioylamino)butyl]-2,3-dimethyl-3H-1,2,4-triazole-5-thiolate is sourced from PubChem (CID 22947561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).