1-butyl-3-[3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonyl-1-methylurea

C24H32N4O3S2 — CID 11995655

IUPAC1-butyl-3-[3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonyl-1-methylurea
SMILESCCCCN(C)C(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C24H32N4O3S2/c1-5-6-12-27(4)24(29)26-33(30,31)23-22(15-21(32-23)14-18(2)3)20-9-7-19(8-10-20)16-28-13-11-25-17-28/h7-11,13,15,17-18H,5-6,12,14,16H2,1-4H3,(H,26,29)
InChIKeySKCSOCOANFPLDY-UHFFFAOYSA-N
MW488.68 g/mol
LogP4.99
Rot. Bonds10

About 1-butyl-3-[3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonyl-1-methylurea

1-butyl-3-[3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonyl-1-methylurea (PubChem CID 11995655) has the molecular formula C24H32N4O3S2 and a molecular weight of 488.68 g/mol. Its IUPAC name is 1-butyl-3-[3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonyl-1-methylurea.

Molecular Properties

Compound Name1-butyl-3-[3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonyl-1-methylurea
PubChem CID11995655
Molecular FormulaC24H32N4O3S2
Molecular Weight488.68 g/mol
Exact Mass488.19
IUPAC Name1-butyl-3-[3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonyl-1-methylurea
SMILESCCCCN(C)C(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C24H32N4O3S2/c1-5-6-12-27(4)24(29)26-33(30,31)23-22(15-21(32-23)14-18(2)3)20-9-7-19(8-10-20)16-28-13-11-25-17-28/h7-11,13,15,17-18H,5-6,12,14,16H2,1-4H3,(H,26,29)
InChIKeySKCSOCOANFPLDY-UHFFFAOYSA-N
XLogP4.99
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonyl-1-methylurea?
The IUPAC name of 1-butyl-3-[3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonyl-1-methylurea (CID 11995655) is 1-butyl-3-[3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonyl-1-methylurea.
What is the SMILES notation for 1-butyl-3-[3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonyl-1-methylurea?
The canonical SMILES for 1-butyl-3-[3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonyl-1-methylurea is CCCCN(C)C(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1.
What is the InChIKey of 1-butyl-3-[3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonyl-1-methylurea?
The InChIKey is SKCSOCOANFPLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S2/c1-5-6-12-27(4)24(29)26-33(30,31)23-22(15-21(32-23)14-18(2)3)20-9-7-19(8-10-20)16-28-13-11-25-17-28/h7-11,13,15,17-18H,5-6,12,14,16H2,1-4H3,(H,26,29).
What are the key properties of 1-butyl-3-[3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonyl-1-methylurea?
1-butyl-3-[3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonyl-1-methylurea has a molecular weight of 488.68 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonyl-1-methylurea is sourced from PubChem (CID 11995655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).