1-[(3R)-1,1-dioxothiolan-3-yl]-3-piperidin-4-ylurea

C10H19N3O3S — CID 129409749

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-3-piperidin-4-ylurea
SMILESO=C(NC1CCNCC1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C10H19N3O3S/c14-10(12-8-1-4-11-5-2-8)13-9-3-6-17(15,16)7-9/h8-9,11H,1-7H2,(H2,12,13,14)/t9-/m1/s1
InChIKeyAUCHOQKBYFHCAI-SECBINFHSA-N
MW261.35 g/mol
LogP-0.78
Rot. Bonds2

About 1-[(3R)-1,1-dioxothiolan-3-yl]-3-piperidin-4-ylurea

1-[(3R)-1,1-dioxothiolan-3-yl]-3-piperidin-4-ylurea (PubChem CID 129409749) has the molecular formula C10H19N3O3S and a molecular weight of 261.35 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-piperidin-4-ylurea.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-piperidin-4-ylurea
PubChem CID129409749
Molecular FormulaC10H19N3O3S
Molecular Weight261.35 g/mol
Exact Mass261.11
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-piperidin-4-ylurea
SMILESO=C(NC1CCNCC1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C10H19N3O3S/c14-10(12-8-1-4-11-5-2-8)13-9-3-6-17(15,16)7-9/h8-9,11H,1-7H2,(H2,12,13,14)/t9-/m1/s1
InChIKeyAUCHOQKBYFHCAI-SECBINFHSA-N
XLogP-0.78
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea
CID 98160954
N-(1,1-dioxothiolan-3-yl)-2-piperidin-4-ylacetamide
CID 24700012
1-cyclopropyl-3-(1,1-dioxothian-4-yl)urea
CID 115673028
1-cyclobutyl-3-(1,1-dioxothian-3-yl)urea
CID 104600925
N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108526860
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
2-(1,1-dioxothiolan-3-yl)-N-piperidin-4-ylacetamide
CID 43649180
1-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)urea
CID 115755745
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
N-(1,1-dioxothiolan-3-yl)carbamoyl iodide
CID 126633838
1-cyclopropyl-3-[(3R)-pyrrolidin-3-yl]urea
CID 79686058

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-piperidin-4-ylurea?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-piperidin-4-ylurea (CID 129409749) is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-piperidin-4-ylurea.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-piperidin-4-ylurea?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-piperidin-4-ylurea is O=C(NC1CCNCC1)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-piperidin-4-ylurea?
The InChIKey is AUCHOQKBYFHCAI-SECBINFHSA-N. The full InChI is InChI=1S/C10H19N3O3S/c14-10(12-8-1-4-11-5-2-8)13-9-3-6-17(15,16)7-9/h8-9,11H,1-7H2,(H2,12,13,14)/t9-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-piperidin-4-ylurea?
1-[(3R)-1,1-dioxothiolan-3-yl]-3-piperidin-4-ylurea has a molecular weight of 261.35 g/mol, XLogP of -0.78, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-piperidin-4-ylurea is sourced from PubChem (CID 129409749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).