1-(4-chloro-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea

C10H12ClN3O3S — CID 102566807

IUPAC1-(4-chloro-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea
SMILESO=C(Nc1ccccn1)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C10H12ClN3O3S/c11-7-5-18(16,17)6-8(7)13-10(15)14-9-3-1-2-4-12-9/h1-4,7-8H,5-6H2,(H2,12,13,14,15)
InChIKeyQCZOWRYRMSBGDS-UHFFFAOYSA-N
MW289.74 g/mol
LogP0.61
Rot. Bonds2

About 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea

1-(4-chloro-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea (PubChem CID 102566807) has the molecular formula C10H12ClN3O3S and a molecular weight of 289.74 g/mol. Its IUPAC name is 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea.

Molecular Properties

Compound Name1-(4-chloro-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea
PubChem CID102566807
Molecular FormulaC10H12ClN3O3S
Molecular Weight289.74 g/mol
Exact Mass289.03
IUPAC Name1-(4-chloro-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea
SMILESO=C(Nc1ccccn1)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C10H12ClN3O3S/c11-7-5-18(16,17)6-8(7)13-10(15)14-9-3-1-2-4-12-9/h1-4,7-8H,5-6H2,(H2,12,13,14,15)
InChIKeyQCZOWRYRMSBGDS-UHFFFAOYSA-N
XLogP0.61
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxycyclohexyl)-3-pyridin-2-ylurea
CID 51105726
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-methylpyridine-3-carboxamide
CID 113290240
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-methylpyridine-2-carboxamide
CID 113290267
1-[2-(4-chlorophenyl)oxolan-3-yl]-3-pyridin-2-ylurea
CID 75399805
1-[(3R,4R)-1,1-dioxo-4-(phenylcarbamoylamino)thiolan-3-yl]-3-phenylurea
CID 7721133
1-hydroxy-3-pyridin-2-ylurea
CID 20612761
1-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)urea
CID 137241828
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-pyridin-2-ylacetamide
CID 47164063
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 8684810
1-carbamoyl-3-pyridin-2-ylurea
CID 564989
1-(4-chloro-2-pyridinyl)-3-pyridin-2-ylurea
CID 108894678
N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-difluorobenzamide
CID 113290281

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea?
The IUPAC name of 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea (CID 102566807) is 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea.
What is the SMILES notation for 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea?
The canonical SMILES for 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea is O=C(Nc1ccccn1)NC1CS(=O)(=O)CC1Cl.
What is the InChIKey of 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea?
The InChIKey is QCZOWRYRMSBGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O3S/c11-7-5-18(16,17)6-8(7)13-10(15)14-9-3-1-2-4-12-9/h1-4,7-8H,5-6H2,(H2,12,13,14,15).
What are the key properties of 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea?
1-(4-chloro-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea has a molecular weight of 289.74 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea is sourced from PubChem (CID 102566807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).