1-[(1,1-dioxothian-2-yl)methyl]-3-piperidin-3-ylurea

C12H23N3O3S — CID 117235073

IUPAC1-[(1,1-dioxothian-2-yl)methyl]-3-piperidin-3-ylurea
SMILESO=C(NCC1CCCCS1(=O)=O)NC1CCCNC1
InChIInChI=1S/C12H23N3O3S/c16-12(15-10-4-3-6-13-8-10)14-9-11-5-1-2-7-19(11,17)18/h10-11,13H,1-9H2,(H2,14,15,16)
InChIKeyOSWQSQITJIBHQH-UHFFFAOYSA-N
MW289.40 g/mol
LogP0.00
Rot. Bonds3

About 1-[(1,1-dioxothian-2-yl)methyl]-3-piperidin-3-ylurea

1-[(1,1-dioxothian-2-yl)methyl]-3-piperidin-3-ylurea (PubChem CID 117235073) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-[(1,1-dioxothian-2-yl)methyl]-3-piperidin-3-ylurea.

Molecular Properties

Compound Name1-[(1,1-dioxothian-2-yl)methyl]-3-piperidin-3-ylurea
PubChem CID117235073
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name1-[(1,1-dioxothian-2-yl)methyl]-3-piperidin-3-ylurea
SMILESO=C(NCC1CCCCS1(=O)=O)NC1CCCNC1
InChIInChI=1S/C12H23N3O3S/c16-12(15-10-4-3-6-13-8-10)14-9-11-5-1-2-7-19(11,17)18/h10-11,13H,1-9H2,(H2,14,15,16)
InChIKeyOSWQSQITJIBHQH-UHFFFAOYSA-N
XLogP0.00
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azepan-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea
CID 117235156
N-[(1,1-dioxothiolan-2-yl)methyl]pyrrolidin-3-amine
CID 81039653
2-[(1,1-dioxothian-2-yl)methylcarbamoylamino]acetic acid
CID 117235113
1-cyclopropyl-3-piperidin-3-ylurea
CID 62699673
1-(azepan-3-yl)-3-(oxan-2-ylmethyl)urea
CID 117235074
4-(cyclohexylcarbamoylamino)-N-piperidin-3-ylbutanamide
CID 119425673
1-[2-(4-methylpiperazin-1-yl)ethyl]-3-piperidin-3-ylurea
CID 117235825
1-cyclohexyl-3-[(3S)-pyrrolidin-3-yl]urea
CID 79685110
1-cyclooctyl-3-[(3-methylpiperidin-4-yl)methyl]urea
CID 166259351
1-heptyl-3-piperidin-3-ylurea
CID 142180143
1-(1-methylpiperidin-3-yl)-3-(pyrrolidin-3-ylmethyl)urea
CID 117234767
1-cyclobutyl-3-pyrrolidin-3-ylurea
CID 116658204

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothian-2-yl)methyl]-3-piperidin-3-ylurea?
The IUPAC name of 1-[(1,1-dioxothian-2-yl)methyl]-3-piperidin-3-ylurea (CID 117235073) is 1-[(1,1-dioxothian-2-yl)methyl]-3-piperidin-3-ylurea.
What is the SMILES notation for 1-[(1,1-dioxothian-2-yl)methyl]-3-piperidin-3-ylurea?
The canonical SMILES for 1-[(1,1-dioxothian-2-yl)methyl]-3-piperidin-3-ylurea is O=C(NCC1CCCCS1(=O)=O)NC1CCCNC1.
What is the InChIKey of 1-[(1,1-dioxothian-2-yl)methyl]-3-piperidin-3-ylurea?
The InChIKey is OSWQSQITJIBHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c16-12(15-10-4-3-6-13-8-10)14-9-11-5-1-2-7-19(11,17)18/h10-11,13H,1-9H2,(H2,14,15,16).
What are the key properties of 1-[(1,1-dioxothian-2-yl)methyl]-3-piperidin-3-ylurea?
1-[(1,1-dioxothian-2-yl)methyl]-3-piperidin-3-ylurea has a molecular weight of 289.40 g/mol, XLogP of 0.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothian-2-yl)methyl]-3-piperidin-3-ylurea is sourced from PubChem (CID 117235073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).