1,1-bis(2-methylsulfanylethyl)-3-(thiadiazol-5-yl)urea

C9H16N4OS3 — CID 118947903

IUPAC1,1-bis(2-methylsulfanylethyl)-3-(thiadiazol-5-yl)urea
SMILESCSCCN(CCSC)C(=O)Nc1cnns1
InChIInChI=1S/C9H16N4OS3/c1-15-5-3-13(4-6-16-2)9(14)11-8-7-10-12-17-8/h7H,3-6H2,1-2H3,(H,11,14)
InChIKeyBMYRTCXMLQLSDZ-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.10
Rot. Bonds7

About 1,1-bis(2-methylsulfanylethyl)-3-(thiadiazol-5-yl)urea

1,1-bis(2-methylsulfanylethyl)-3-(thiadiazol-5-yl)urea (PubChem CID 118947903) has the molecular formula C9H16N4OS3 and a molecular weight of 292.45 g/mol. Its IUPAC name is 1,1-bis(2-methylsulfanylethyl)-3-(thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1,1-bis(2-methylsulfanylethyl)-3-(thiadiazol-5-yl)urea
PubChem CID118947903
Molecular FormulaC9H16N4OS3
Molecular Weight292.45 g/mol
Exact Mass292.05
IUPAC Name1,1-bis(2-methylsulfanylethyl)-3-(thiadiazol-5-yl)urea
SMILESCSCCN(CCSC)C(=O)Nc1cnns1
InChIInChI=1S/C9H16N4OS3/c1-15-5-3-13(4-6-16-2)9(14)11-8-7-10-12-17-8/h7H,3-6H2,1-2H3,(H,11,14)
InChIKeyBMYRTCXMLQLSDZ-UHFFFAOYSA-N
XLogP2.10
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-methylsulfanylethyl)-3-(thiadiazol-5-yl)urea?
The IUPAC name of 1,1-bis(2-methylsulfanylethyl)-3-(thiadiazol-5-yl)urea (CID 118947903) is 1,1-bis(2-methylsulfanylethyl)-3-(thiadiazol-5-yl)urea.
What is the SMILES notation for 1,1-bis(2-methylsulfanylethyl)-3-(thiadiazol-5-yl)urea?
The canonical SMILES for 1,1-bis(2-methylsulfanylethyl)-3-(thiadiazol-5-yl)urea is CSCCN(CCSC)C(=O)Nc1cnns1.
What is the InChIKey of 1,1-bis(2-methylsulfanylethyl)-3-(thiadiazol-5-yl)urea?
The InChIKey is BMYRTCXMLQLSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS3/c1-15-5-3-13(4-6-16-2)9(14)11-8-7-10-12-17-8/h7H,3-6H2,1-2H3,(H,11,14).
What are the key properties of 1,1-bis(2-methylsulfanylethyl)-3-(thiadiazol-5-yl)urea?
1,1-bis(2-methylsulfanylethyl)-3-(thiadiazol-5-yl)urea has a molecular weight of 292.45 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-methylsulfanylethyl)-3-(thiadiazol-5-yl)urea is sourced from PubChem (CID 118947903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).