1,1-dimethyl-3-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea

C7H13N5OS — CID 83113808

IUPAC1,1-dimethyl-3-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea
SMILESCN(C)C(=O)NCCn1cn[nH]c1=S
InChIInChI=1S/C7H13N5OS/c1-11(2)6(13)8-3-4-12-5-9-10-7(12)14/h5H,3-4H2,1-2H3,(H,8,13)(H,10,14)
InChIKeyBUBPNAJVHVPRMR-UHFFFAOYSA-N
MW215.28 g/mol
LogP0.21
Rot. Bonds3

About 1,1-dimethyl-3-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea

1,1-dimethyl-3-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea (PubChem CID 83113808) has the molecular formula C7H13N5OS and a molecular weight of 215.28 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea
PubChem CID83113808
Molecular FormulaC7H13N5OS
Molecular Weight215.28 g/mol
Exact Mass215.08
IUPAC Name1,1-dimethyl-3-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea
SMILESCN(C)C(=O)NCCn1cn[nH]c1=S
InChIInChI=1S/C7H13N5OS/c1-11(2)6(13)8-3-4-12-5-9-10-7(12)14/h5H,3-4H2,1-2H3,(H,8,13)(H,10,14)
InChIKeyBUBPNAJVHVPRMR-UHFFFAOYSA-N
XLogP0.21
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)ethyl]-1,1-dimethylurea
CID 83115136
4-(4-chlorobutyl)-1H-1,2,4-triazole-5-thione
CID 23459241
3-[2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)ethyl]-1,1-dimethylurea
CID 83115096
1,1-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 79153968
1,1-dimethyl-3-[2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]urea
CID 83114545
2-(diethylamino)-N-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]acetamide
CID 54534613
3-[2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea
CID 83114777
2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethylurea
CID 54359625
3-[2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea
CID 83114856
N-[2-(dimethylcarbamoylamino)ethyl]-1H-pyrazole-4-carboxamide
CID 83115021
3-[2-(4-amino-4,5,6,7-tetrahydroindol-1-yl)ethyl]-1,1-dimethylurea
CID 83114674
1,1-dimethyl-3-[2-[1-(1H-pyrazol-5-yl)ethylamino]ethyl]urea
CID 83116402

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea (CID 83113808) is 1,1-dimethyl-3-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea is CN(C)C(=O)NCCn1cn[nH]c1=S.
What is the InChIKey of 1,1-dimethyl-3-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea?
The InChIKey is BUBPNAJVHVPRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5OS/c1-11(2)6(13)8-3-4-12-5-9-10-7(12)14/h5H,3-4H2,1-2H3,(H,8,13)(H,10,14).
What are the key properties of 1,1-dimethyl-3-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea?
1,1-dimethyl-3-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea has a molecular weight of 215.28 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea is sourced from PubChem (CID 83113808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).