1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea

C9H14N4O3S2 — CID 129397485

IUPAC1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
SMILESCc1nnc(NC(=O)N[C@@]2(C)CCS(=O)(=O)C2)s1
InChIInChI=1S/C9H14N4O3S2/c1-6-12-13-8(17-6)10-7(14)11-9(2)3-4-18(15,16)5-9/h3-5H2,1-2H3,(H2,10,11,13,14)/t9-/m0/s1
InChIKeyUSLQJVSEZFRBNJ-VIFPVBQESA-N
MW290.37 g/mol
LogP0.55
Rot. Bonds2

About 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea

1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 129397485) has the molecular formula C9H14N4O3S2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID129397485
Molecular FormulaC9H14N4O3S2
Molecular Weight290.37 g/mol
Exact Mass290.05
IUPAC Name1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
SMILESCc1nnc(NC(=O)N[C@@]2(C)CCS(=O)(=O)C2)s1
InChIInChI=1S/C9H14N4O3S2/c1-6-12-13-8(17-6)10-7(14)11-9(2)3-4-18(15,16)5-9/h3-5H2,1-2H3,(H2,10,11,13,14)/t9-/m0/s1
InChIKeyUSLQJVSEZFRBNJ-VIFPVBQESA-N
XLogP0.55
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea (CID 129397485) is 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea is Cc1nnc(NC(=O)N[C@@]2(C)CCS(=O)(=O)C2)s1.
What is the InChIKey of 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is USLQJVSEZFRBNJ-VIFPVBQESA-N. The full InChI is InChI=1S/C9H14N4O3S2/c1-6-12-13-8(17-6)10-7(14)11-9(2)3-4-18(15,16)5-9/h3-5H2,1-2H3,(H2,10,11,13,14)/t9-/m0/s1.
What are the key properties of 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 290.37 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 129397485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).