1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-propylpyrazol-3-yl)urea

C12H20N4O3S — CID 95975295

IUPAC1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-propylpyrazol-3-yl)urea
SMILESCCCn1nccc1NC(=O)N[C@@]1(C)CCS(=O)(=O)C1
InChIInChI=1S/C12H20N4O3S/c1-3-7-16-10(4-6-13-16)14-11(17)15-12(2)5-8-20(18,19)9-12/h4,6H,3,5,7-9H2,1-2H3,(H2,14,15,17)/t12-/m0/s1
InChIKeyLHYZUVOILRDUAP-LBPRGKRZSA-N
MW300.38 g/mol
LogP0.99
Rot. Bonds4

About 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-propylpyrazol-3-yl)urea

1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-propylpyrazol-3-yl)urea (PubChem CID 95975295) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-propylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-propylpyrazol-3-yl)urea
PubChem CID95975295
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-propylpyrazol-3-yl)urea
SMILESCCCn1nccc1NC(=O)N[C@@]1(C)CCS(=O)(=O)C1
InChIInChI=1S/C12H20N4O3S/c1-3-7-16-10(4-6-13-16)14-11(17)15-12(2)5-8-20(18,19)9-12/h4,6H,3,5,7-9H2,1-2H3,(H2,14,15,17)/t12-/m0/s1
InChIKeyLHYZUVOILRDUAP-LBPRGKRZSA-N
XLogP0.99
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-propylpyrazol-3-yl)urea?
The IUPAC name of 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-propylpyrazol-3-yl)urea (CID 95975295) is 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-propylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-propylpyrazol-3-yl)urea?
The canonical SMILES for 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-propylpyrazol-3-yl)urea is CCCn1nccc1NC(=O)N[C@@]1(C)CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-propylpyrazol-3-yl)urea?
The InChIKey is LHYZUVOILRDUAP-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-3-7-16-10(4-6-13-16)14-11(17)15-12(2)5-8-20(18,19)9-12/h4,6H,3,5,7-9H2,1-2H3,(H2,14,15,17)/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-propylpyrazol-3-yl)urea?
1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-propylpyrazol-3-yl)urea has a molecular weight of 300.38 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-propylpyrazol-3-yl)urea is sourced from PubChem (CID 95975295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).