1-[(1-methylimidazol-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)-1-propylurea

C17H24N4O3S — CID 72862791

IUPAC1-[(1-methylimidazol-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)-1-propylurea
SMILESCCCN(Cc1nccn1C)C(=O)Nc1cc(S(C)(=O)=O)ccc1C
InChIInChI=1S/C17H24N4O3S/c1-5-9-21(12-16-18-8-10-20(16)3)17(22)19-15-11-14(25(4,23)24)7-6-13(15)2/h6-8,10-11H,5,9,12H2,1-4H3,(H,19,22)
InChIKeyYVCIGCPNPNMQNN-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.58
Rot. Bonds6

About 1-[(1-methylimidazol-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)-1-propylurea

1-[(1-methylimidazol-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)-1-propylurea (PubChem CID 72862791) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 1-[(1-methylimidazol-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)-1-propylurea.

Molecular Properties

Compound Name1-[(1-methylimidazol-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)-1-propylurea
PubChem CID72862791
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name1-[(1-methylimidazol-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)-1-propylurea
SMILESCCCN(Cc1nccn1C)C(=O)Nc1cc(S(C)(=O)=O)ccc1C
InChIInChI=1S/C17H24N4O3S/c1-5-9-21(12-16-18-8-10-20(16)3)17(22)19-15-11-14(25(4,23)24)7-6-13(15)2/h6-8,10-11H,5,9,12H2,1-4H3,(H,19,22)
InChIKeyYVCIGCPNPNMQNN-UHFFFAOYSA-N
XLogP2.58
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylimidazol-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)-1-propylurea?
The IUPAC name of 1-[(1-methylimidazol-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)-1-propylurea (CID 72862791) is 1-[(1-methylimidazol-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)-1-propylurea.
What is the SMILES notation for 1-[(1-methylimidazol-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)-1-propylurea?
The canonical SMILES for 1-[(1-methylimidazol-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)-1-propylurea is CCCN(Cc1nccn1C)C(=O)Nc1cc(S(C)(=O)=O)ccc1C.
What is the InChIKey of 1-[(1-methylimidazol-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)-1-propylurea?
The InChIKey is YVCIGCPNPNMQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-5-9-21(12-16-18-8-10-20(16)3)17(22)19-15-11-14(25(4,23)24)7-6-13(15)2/h6-8,10-11H,5,9,12H2,1-4H3,(H,19,22).
What are the key properties of 1-[(1-methylimidazol-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)-1-propylurea?
1-[(1-methylimidazol-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)-1-propylurea has a molecular weight of 364.47 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylimidazol-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)-1-propylurea is sourced from PubChem (CID 72862791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).