1-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]urea

C19H23N5O3S2 — CID 146083340

IUPAC1-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]urea
SMILESCC(C)c1nccn1Cc1cccc(NC(=O)NCc2ccc(S(N)(=O)=O)s2)c1
InChIInChI=1S/C19H23N5O3S2/c1-13(2)18-21-8-9-24(18)12-14-4-3-5-15(10-14)23-19(25)22-11-16-6-7-17(28-16)29(20,26)27/h3-10,13H,11-12H2,1-2H3,(H2,20,26,27)(H2,22,23,25)
InChIKeyISNRZFCJCQMGTL-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.09
Rot. Bonds7

About 1-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]urea

1-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]urea (PubChem CID 146083340) has the molecular formula C19H23N5O3S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 1-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]urea
PubChem CID146083340
Molecular FormulaC19H23N5O3S2
Molecular Weight433.56 g/mol
Exact Mass433.12
IUPAC Name1-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]urea
SMILESCC(C)c1nccn1Cc1cccc(NC(=O)NCc2ccc(S(N)(=O)=O)s2)c1
InChIInChI=1S/C19H23N5O3S2/c1-13(2)18-21-8-9-24(18)12-14-4-3-5-15(10-14)23-19(25)22-11-16-6-7-17(28-16)29(20,26)27/h3-10,13H,11-12H2,1-2H3,(H2,20,26,27)(H2,22,23,25)
InChIKeyISNRZFCJCQMGTL-UHFFFAOYSA-N
XLogP3.09
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]urea?
The IUPAC name of 1-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]urea (CID 146083340) is 1-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]urea?
The canonical SMILES for 1-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]urea is CC(C)c1nccn1Cc1cccc(NC(=O)NCc2ccc(S(N)(=O)=O)s2)c1.
What is the InChIKey of 1-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]urea?
The InChIKey is ISNRZFCJCQMGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S2/c1-13(2)18-21-8-9-24(18)12-14-4-3-5-15(10-14)23-19(25)22-11-16-6-7-17(28-16)29(20,26)27/h3-10,13H,11-12H2,1-2H3,(H2,20,26,27)(H2,22,23,25).
What are the key properties of 1-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]urea?
1-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]urea has a molecular weight of 433.56 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 146083340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).