1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea

C9H14N4O3S — CID 97022435

IUPAC1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESCC1(C)OC[C@H](CNC(=O)Nc2nncs2)O1
InChIInChI=1S/C9H14N4O3S/c1-9(2)15-4-6(16-9)3-10-7(14)12-8-13-11-5-17-8/h5-6H,3-4H2,1-2H3,(H2,10,12,13,14)/t6-/m0/s1
InChIKeyIYMCNFGJLIVGFW-LURJTMIESA-N
MW258.30 g/mol
LogP0.81
Rot. Bonds3

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

1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea (PubChem CID 97022435) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea
PubChem CID97022435
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESCC1(C)OC[C@H](CNC(=O)Nc2nncs2)O1
InChIInChI=1S/C9H14N4O3S/c1-9(2)15-4-6(16-9)3-10-7(14)12-8-13-11-5-17-8/h5-6H,3-4H2,1-2H3,(H2,10,12,13,14)/t6-/m0/s1
InChIKeyIYMCNFGJLIVGFW-LURJTMIESA-N
XLogP0.81
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea (CID 97022435) is 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea is CC1(C)OC[C@H](CNC(=O)Nc2nncs2)O1.
What is the InChIKey of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The InChIKey is IYMCNFGJLIVGFW-LURJTMIESA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-9(2)15-4-6(16-9)3-10-7(14)12-8-13-11-5-17-8/h5-6H,3-4H2,1-2H3,(H2,10,12,13,14)/t6-/m0/s1.
What are the key properties of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea has a molecular weight of 258.30 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 97022435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).