1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea

C12H22N2O3S — CID 98160954

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea
SMILESCC1CCC(NC(=O)N[C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C12H22N2O3S/c1-9-2-4-10(5-3-9)13-12(15)14-11-6-7-18(16,17)8-11/h9-11H,2-8H2,1H3,(H2,13,14,15)/t9?,10?,11-/m0/s1
InChIKeyRTZMWZXTUSKWAH-ILDUYXDCSA-N
MW274.39 g/mol
LogP1.05
Rot. Bonds2

About 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea

1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea (PubChem CID 98160954) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea
PubChem CID98160954
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea
SMILESCC1CCC(NC(=O)N[C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C12H22N2O3S/c1-9-2-4-10(5-3-9)13-12(15)14-11-6-7-18(16,17)8-11/h9-11H,2-8H2,1H3,(H2,13,14,15)/t9?,10?,11-/m0/s1
InChIKeyRTZMWZXTUSKWAH-ILDUYXDCSA-N
XLogP1.05
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
1-cyclopropyl-3-(1,1-dioxothian-4-yl)urea
CID 115673028
N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108526860
1-[(3R)-1,1-dioxothiolan-3-yl]-3-piperidin-4-ylurea
CID 129409749
1-cyclobutyl-3-(1,1-dioxothian-3-yl)urea
CID 104600925
1-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid
CID 61180971
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
CID 74661754
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
1-cyclobutyl-3-(4-methylcyclohexyl)urea
CID 103653458
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methylcyclohexyl)acetamide
CID 96525545
1-(4-hydroxycyclohexyl)-3-(4-methylcyclohexyl)urea
CID 47164010

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea (CID 98160954) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea is CC1CCC(NC(=O)N[C@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea?
The InChIKey is RTZMWZXTUSKWAH-ILDUYXDCSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-9-2-4-10(5-3-9)13-12(15)14-11-6-7-18(16,17)8-11/h9-11H,2-8H2,1H3,(H2,13,14,15)/t9?,10?,11-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea has a molecular weight of 274.39 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea is sourced from PubChem (CID 98160954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).