1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-methoxy-3-pyridinyl)urea

C11H15N3O4S — CID 94173421

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-methoxy-3-pyridinyl)urea
SMILESCOc1ccc(NC(=O)N[C@H]2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C11H15N3O4S/c1-18-10-3-2-8(6-12-10)13-11(15)14-9-4-5-19(16,17)7-9/h2-3,6,9H,4-5,7H2,1H3,(H2,13,14,15)/t9-/m0/s1
InChIKeyJGSXQMJXDZRBHQ-VIFPVBQESA-N
MW285.32 g/mol
LogP0.40
Rot. Bonds3

About 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-methoxy-3-pyridinyl)urea

1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-methoxy-3-pyridinyl)urea (PubChem CID 94173421) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-methoxy-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-methoxy-3-pyridinyl)urea
PubChem CID94173421
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-methoxy-3-pyridinyl)urea
SMILESCOc1ccc(NC(=O)N[C@H]2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C11H15N3O4S/c1-18-10-3-2-8(6-12-10)13-11(15)14-9-4-5-19(16,17)7-9/h2-3,6,9H,4-5,7H2,1H3,(H2,13,14,15)/t9-/m0/s1
InChIKeyJGSXQMJXDZRBHQ-VIFPVBQESA-N
XLogP0.40
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-methoxy-3-pyridinyl)urea with MolForge

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Related Compounds

1-cycloheptyl-3-(6-methoxy-3-pyridinyl)urea
CID 47139424
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea
CID 47220631
1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 52592483
1-(6-cyclopentyloxy-3-pyridinyl)-3-(1,1-dioxothian-4-yl)urea
CID 136534294
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
CID 7236834
1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea
CID 95628329
1-(1-ethylpiperidin-4-yl)-3-(6-methoxy-3-pyridinyl)urea
CID 51081933
1-(1,1-dioxothiolan-3-yl)-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 53498070
1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47191942
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide
CID 102566392
1-cyclopropyl-3-(6-ethoxy-3-pyridinyl)urea
CID 115687753
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]formamide
CID 102566557

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-methoxy-3-pyridinyl)urea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-methoxy-3-pyridinyl)urea (CID 94173421) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-methoxy-3-pyridinyl)urea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-methoxy-3-pyridinyl)urea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-methoxy-3-pyridinyl)urea is COc1ccc(NC(=O)N[C@H]2CCS(=O)(=O)C2)cn1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-methoxy-3-pyridinyl)urea?
The InChIKey is JGSXQMJXDZRBHQ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-18-10-3-2-8(6-12-10)13-11(15)14-9-4-5-19(16,17)7-9/h2-3,6,9H,4-5,7H2,1H3,(H2,13,14,15)/t9-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-methoxy-3-pyridinyl)urea?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-methoxy-3-pyridinyl)urea has a molecular weight of 285.32 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-methoxy-3-pyridinyl)urea is sourced from PubChem (CID 94173421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).