1-cyclopropyl-3-(1-oxothian-4-yl)urea

C9H16N2O2S — CID 104594564

IUPAC1-cyclopropyl-3-(1-oxothian-4-yl)urea
SMILESO=C(NC1CC1)NC1CCS(=O)CC1
InChIInChI=1S/C9H16N2O2S/c12-9(10-7-1-2-7)11-8-3-5-14(13)6-4-8/h7-8H,1-6H2,(H2,10,11,12)
InChIKeyKKCRVEXOSYAZGQ-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.36
Rot. Bonds2

About 1-cyclopropyl-3-(1-oxothian-4-yl)urea

1-cyclopropyl-3-(1-oxothian-4-yl)urea (PubChem CID 104594564) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 1-cyclopropyl-3-(1-oxothian-4-yl)urea.

Molecular Properties

Compound Name1-cyclopropyl-3-(1-oxothian-4-yl)urea
PubChem CID104594564
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name1-cyclopropyl-3-(1-oxothian-4-yl)urea
SMILESO=C(NC1CC1)NC1CCS(=O)CC1
InChIInChI=1S/C9H16N2O2S/c12-9(10-7-1-2-7)11-8-3-5-14(13)6-4-8/h7-8H,1-6H2,(H2,10,11,12)
InChIKeyKKCRVEXOSYAZGQ-UHFFFAOYSA-N
XLogP0.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclohexyl-3-(1-oxothian-4-yl)urea
CID 116657894
1-cyclohexyl-3-(1-oxothiolan-3-yl)urea
CID 71865616
N-(1-oxothian-4-yl)piperidine-1-carboxamide
CID 104594568
1,3-bis[4-(carbamoylamino)cyclohexyl]urea
CID 163452854
(2R)-2-amino-3,3-dimethyl-N-(1-oxothian-4-yl)butanamide
CID 104864652
1-cyano-N-(1-oxothian-4-yl)cyclohexane-1-carboxamide
CID 115886715
ethane;N-methyl-1-oxothian-4-amine
CID 144580685
1-cyclobutyl-3-cyclohexylurea
CID 17217147
methyl N-[4-[[4-(methoxycarbonylamino)cyclohexyl]carbamoylamino]cyclohexyl]carbamate
CID 144980876
1-cyclopropyl-3-(1,1-dioxothian-4-yl)urea
CID 115673028
1-(3-aminocyclobutyl)-3-cyclopropylurea
CID 62700809
2,2,2-trifluoroethyl N-(1-oxothian-4-yl)carbamate
CID 104594560

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(1-oxothian-4-yl)urea?
The IUPAC name of 1-cyclopropyl-3-(1-oxothian-4-yl)urea (CID 104594564) is 1-cyclopropyl-3-(1-oxothian-4-yl)urea.
What is the SMILES notation for 1-cyclopropyl-3-(1-oxothian-4-yl)urea?
The canonical SMILES for 1-cyclopropyl-3-(1-oxothian-4-yl)urea is O=C(NC1CC1)NC1CCS(=O)CC1.
What is the InChIKey of 1-cyclopropyl-3-(1-oxothian-4-yl)urea?
The InChIKey is KKCRVEXOSYAZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c12-9(10-7-1-2-7)11-8-3-5-14(13)6-4-8/h7-8H,1-6H2,(H2,10,11,12).
What are the key properties of 1-cyclopropyl-3-(1-oxothian-4-yl)urea?
1-cyclopropyl-3-(1-oxothian-4-yl)urea has a molecular weight of 216.31 g/mol, XLogP of 0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(1-oxothian-4-yl)urea is sourced from PubChem (CID 104594564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).