3-(cyclohexylcarbamoyl)-1-methylsulfonyl-1-propan-2-ylurea

C12H23N3O4S — CID 2312849

IUPAC3-(cyclohexylcarbamoyl)-1-methylsulfonyl-1-propan-2-ylurea
SMILESCC(C)N(C(=O)NC(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C12H23N3O4S/c1-9(2)15(20(3,18)19)12(17)14-11(16)13-10-7-5-4-6-8-10/h9-10H,4-8H2,1-3H3,(H2,13,14,16,17)
InChIKeyIWMULDGFAXZUOX-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.41
Rot. Bonds3

About 3-(cyclohexylcarbamoyl)-1-methylsulfonyl-1-propan-2-ylurea

3-(cyclohexylcarbamoyl)-1-methylsulfonyl-1-propan-2-ylurea (PubChem CID 2312849) has the molecular formula C12H23N3O4S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-(cyclohexylcarbamoyl)-1-methylsulfonyl-1-propan-2-ylurea.

Molecular Properties

Compound Name3-(cyclohexylcarbamoyl)-1-methylsulfonyl-1-propan-2-ylurea
PubChem CID2312849
Molecular FormulaC12H23N3O4S
Molecular Weight305.40 g/mol
Exact Mass305.14
IUPAC Name3-(cyclohexylcarbamoyl)-1-methylsulfonyl-1-propan-2-ylurea
SMILESCC(C)N(C(=O)NC(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C12H23N3O4S/c1-9(2)15(20(3,18)19)12(17)14-11(16)13-10-7-5-4-6-8-10/h9-10H,4-8H2,1-3H3,(H2,13,14,16,17)
InChIKeyIWMULDGFAXZUOX-UHFFFAOYSA-N
XLogP1.41
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylcarbamoyl)-1-methylsulfonyl-1-propan-2-ylurea?
The IUPAC name of 3-(cyclohexylcarbamoyl)-1-methylsulfonyl-1-propan-2-ylurea (CID 2312849) is 3-(cyclohexylcarbamoyl)-1-methylsulfonyl-1-propan-2-ylurea.
What is the SMILES notation for 3-(cyclohexylcarbamoyl)-1-methylsulfonyl-1-propan-2-ylurea?
The canonical SMILES for 3-(cyclohexylcarbamoyl)-1-methylsulfonyl-1-propan-2-ylurea is CC(C)N(C(=O)NC(=O)NC1CCCCC1)S(C)(=O)=O.
What is the InChIKey of 3-(cyclohexylcarbamoyl)-1-methylsulfonyl-1-propan-2-ylurea?
The InChIKey is IWMULDGFAXZUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4S/c1-9(2)15(20(3,18)19)12(17)14-11(16)13-10-7-5-4-6-8-10/h9-10H,4-8H2,1-3H3,(H2,13,14,16,17).
What are the key properties of 3-(cyclohexylcarbamoyl)-1-methylsulfonyl-1-propan-2-ylurea?
3-(cyclohexylcarbamoyl)-1-methylsulfonyl-1-propan-2-ylurea has a molecular weight of 305.40 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylcarbamoyl)-1-methylsulfonyl-1-propan-2-ylurea is sourced from PubChem (CID 2312849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).