1-(1,1-dioxothiolan-3-yl)-3-pyridin-4-ylurea

C10H13N3O3S — CID 47237225

IUPAC1-(1,1-dioxothiolan-3-yl)-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H13N3O3S/c14-10(12-8-1-4-11-5-2-8)13-9-3-6-17(15,16)7-9/h1-2,4-5,9H,3,6-7H2,(H2,11,12,13,14)
InChIKeyXNLQXSILRSWRES-UHFFFAOYSA-N
MW255.30 g/mol
LogP0.39
Rot. Bonds2

About 1-(1,1-dioxothiolan-3-yl)-3-pyridin-4-ylurea

1-(1,1-dioxothiolan-3-yl)-3-pyridin-4-ylurea (PubChem CID 47237225) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-pyridin-4-ylurea
PubChem CID47237225
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H13N3O3S/c14-10(12-8-1-4-11-5-2-8)13-9-3-6-17(15,16)7-9/h1-2,4-5,9H,3,6-7H2,(H2,11,12,13,14)
InChIKeyXNLQXSILRSWRES-UHFFFAOYSA-N
XLogP0.39
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3-pyridin-2-ylurea
CID 2831176
1-Propan-2-yl-3-pyridin-4-yl-urea
CID 44381320
N-Cyclohexyl-N'-(4-pyridyl)urea
CID 4580695
1-Ethyl-3-(4-pyridyl)urea
CID 3449428
1-[4-(Cyclopentanesulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 52202208
1-Pyridin-4-yl-imidazolidin-2-one
CID 3746818
(1S,5R)-3-(benzenesulfonyl)-N-pyridin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 44190904
N~2~-[(1,1-dioxidotetrahydrothiophen-3-yl)carbamoyl]-N-pyridin-3-yl-L-valinamide
CID 45490894
3-(1,1-Dioxothiolan-3-yl)-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 47237183
1-[(1,1-Dioxothiolan-3-yl)methyl]-3-pyridin-2-ylurea
CID 47248473
1-[(1,1-Dioxothiolan-3-yl)methyl]-3-[3-(pyridin-2-ylamino)propyl]urea
CID 51084238
1-(1,1-Dioxothiolan-3-yl)-1-methyl-3-[3-(pyridin-2-ylamino)propyl]urea
CID 51084669

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-pyridin-4-ylurea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-pyridin-4-ylurea (CID 47237225) is 1-(1,1-dioxothiolan-3-yl)-3-pyridin-4-ylurea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-pyridin-4-ylurea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-pyridin-4-ylurea is O=C(Nc1ccncc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-pyridin-4-ylurea?
The InChIKey is XNLQXSILRSWRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c14-10(12-8-1-4-11-5-2-8)13-9-3-6-17(15,16)7-9/h1-2,4-5,9H,3,6-7H2,(H2,11,12,13,14).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-pyridin-4-ylurea?
1-(1,1-dioxothiolan-3-yl)-3-pyridin-4-ylurea has a molecular weight of 255.30 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-pyridin-4-ylurea is sourced from PubChem (CID 47237225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).