3-[4-(1,5-dimethyl-3-sulfanylidene-1,2,4-triazolidin-4-yl)butyl]-1,1-diethylthiourea

C13H27N5S2 — CID 22947562

IUPAC3-[4-(1,5-dimethyl-3-sulfanylidene-1,2,4-triazolidin-4-yl)butyl]-1,1-diethylthiourea
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)
InChIKeyRMYOJEGJHVHFEJ-UHFFFAOYSA-N
MW317.53 g/mol
LogP1.37
Rot. Bonds7

About 3-[4-(1,5-dimethyl-3-sulfanylidene-1,2,4-triazolidin-4-yl)butyl]-1,1-diethylthiourea

3-[4-(1,5-dimethyl-3-sulfanylidene-1,2,4-triazolidin-4-yl)butyl]-1,1-diethylthiourea (PubChem CID 22947562) has the molecular formula C13H27N5S2 and a molecular weight of 317.53 g/mol. Its IUPAC name is 3-[4-(1,5-dimethyl-3-sulfanylidene-1,2,4-triazolidin-4-yl)butyl]-1,1-diethylthiourea.

Molecular Properties

Compound Name3-[4-(1,5-dimethyl-3-sulfanylidene-1,2,4-triazolidin-4-yl)butyl]-1,1-diethylthiourea
PubChem CID22947562
Molecular FormulaC13H27N5S2
Molecular Weight317.53 g/mol
Exact Mass317.17
IUPAC Name3-[4-(1,5-dimethyl-3-sulfanylidene-1,2,4-triazolidin-4-yl)butyl]-1,1-diethylthiourea
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)
InChIKeyRMYOJEGJHVHFEJ-UHFFFAOYSA-N
XLogP1.37
TPSA33.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.53
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethyl-3-sulfanylidene-1,2,4-triazolidin-4-yl)butyl]-1,1-diethylthiourea?
The IUPAC name of 3-[4-(1,5-dimethyl-3-sulfanylidene-1,2,4-triazolidin-4-yl)butyl]-1,1-diethylthiourea (CID 22947562) is 3-[4-(1,5-dimethyl-3-sulfanylidene-1,2,4-triazolidin-4-yl)butyl]-1,1-diethylthiourea.
What is the SMILES notation for 3-[4-(1,5-dimethyl-3-sulfanylidene-1,2,4-triazolidin-4-yl)butyl]-1,1-diethylthiourea?
The canonical SMILES for 3-[4-(1,5-dimethyl-3-sulfanylidene-1,2,4-triazolidin-4-yl)butyl]-1,1-diethylthiourea is CCN(CC)C(=S)NCCCCN1C(=S)NN(C)C1C.
What is the InChIKey of 3-[4-(1,5-dimethyl-3-sulfanylidene-1,2,4-triazolidin-4-yl)butyl]-1,1-diethylthiourea?
The InChIKey is RMYOJEGJHVHFEJ-UHFFFAOYSA-N. 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).
What are the key properties of 3-[4-(1,5-dimethyl-3-sulfanylidene-1,2,4-triazolidin-4-yl)butyl]-1,1-diethylthiourea?
3-[4-(1,5-dimethyl-3-sulfanylidene-1,2,4-triazolidin-4-yl)butyl]-1,1-diethylthiourea has a molecular weight of 317.53 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,5-dimethyl-3-sulfanylidene-1,2,4-triazolidin-4-yl)butyl]-1,1-diethylthiourea is sourced from PubChem (CID 22947562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).