3-(butylcarbamoyl)-1-methylsulfonyl-1-pentylurea

C12H25N3O4S — CID 2333272

IUPAC3-(butylcarbamoyl)-1-methylsulfonyl-1-pentylurea
SMILESCCCCCN(C(=O)NC(=O)NCCCC)S(C)(=O)=O
InChIInChI=1S/C12H25N3O4S/c1-4-6-8-10-15(20(3,18)19)12(17)14-11(16)13-9-7-5-2/h4-10H2,1-3H3,(H2,13,14,16,17)
InChIKeyWHQVDSNWJFJIOO-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.66
Rot. Bonds8

About 3-(butylcarbamoyl)-1-methylsulfonyl-1-pentylurea

3-(butylcarbamoyl)-1-methylsulfonyl-1-pentylurea (PubChem CID 2333272) has the molecular formula C12H25N3O4S and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-(butylcarbamoyl)-1-methylsulfonyl-1-pentylurea.

Molecular Properties

Compound Name3-(butylcarbamoyl)-1-methylsulfonyl-1-pentylurea
PubChem CID2333272
Molecular FormulaC12H25N3O4S
Molecular Weight307.42 g/mol
Exact Mass307.16
IUPAC Name3-(butylcarbamoyl)-1-methylsulfonyl-1-pentylurea
SMILESCCCCCN(C(=O)NC(=O)NCCCC)S(C)(=O)=O
InChIInChI=1S/C12H25N3O4S/c1-4-6-8-10-15(20(3,18)19)12(17)14-11(16)13-9-7-5-2/h4-10H2,1-3H3,(H2,13,14,16,17)
InChIKeyWHQVDSNWJFJIOO-UHFFFAOYSA-N
XLogP1.66
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(Butan-2-ylcarbamoyl)-1-methylsulfonyl-1-pentylurea
CID 3000097
3-(Butan-2-ylcarbamoyl)-1-cyclohexyl-1-methylsulfonylurea
CID 3579134
N-butyl-N-({[(tert-butylamino)carbonyl]amino}carbonyl)methanesulfonamide
CID 3886096
3-(Cyclohexylcarbamoyl)-1-methylsulfonyl-1-propan-2-ylurea
CID 2312849
3-(Butylcarbamoyl)-1-cyclohexyl-1-methylsulfonylurea
CID 2328313
3-(2-Methoxyethylcarbamoyl)-1-methylsulfonyl-1-pentylurea
CID 2333370
1-Methylsulfonyl-1-pentyl-3-(prop-2-enylcarbamoyl)urea
CID 3587078
N-({[(butylamino)carbonyl]amino}carbonyl)-N-methylmethanesulfonamide
CID 5234804
Sodium 3-(hexylcarbamoylamino)propane-1-sulfonate
CID 58931822
Pentane-1-sulfonamide;pentylurea
CID 87347131
1-Dodecyl-3-methylsulfonylurea
CID 87913843
(Pentylcarbamoylamino)methanesulfonic acid
CID 88055551

Frequently Asked Questions

What is the IUPAC name of 3-(butylcarbamoyl)-1-methylsulfonyl-1-pentylurea?
The IUPAC name of 3-(butylcarbamoyl)-1-methylsulfonyl-1-pentylurea (CID 2333272) is 3-(butylcarbamoyl)-1-methylsulfonyl-1-pentylurea.
What is the SMILES notation for 3-(butylcarbamoyl)-1-methylsulfonyl-1-pentylurea?
The canonical SMILES for 3-(butylcarbamoyl)-1-methylsulfonyl-1-pentylurea is CCCCCN(C(=O)NC(=O)NCCCC)S(C)(=O)=O.
What is the InChIKey of 3-(butylcarbamoyl)-1-methylsulfonyl-1-pentylurea?
The InChIKey is WHQVDSNWJFJIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O4S/c1-4-6-8-10-15(20(3,18)19)12(17)14-11(16)13-9-7-5-2/h4-10H2,1-3H3,(H2,13,14,16,17).
What are the key properties of 3-(butylcarbamoyl)-1-methylsulfonyl-1-pentylurea?
3-(butylcarbamoyl)-1-methylsulfonyl-1-pentylurea has a molecular weight of 307.42 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylcarbamoyl)-1-methylsulfonyl-1-pentylurea is sourced from PubChem (CID 2333272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).