methyl N-[1-(methylcarbamoyl)-5-[4-(methylcarbamoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate

C19H20N6O4S — CID 11430282

IUPACmethyl N-[1-(methylcarbamoyl)-5-[4-(methylcarbamoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate
SMILESCNC(=O)Nc1ccc(Sc2ccc3c(c2)nc(NC(=O)OC)n3C(=O)NC)cc1
InChIInChI=1S/C19H20N6O4S/c1-20-17(26)22-11-4-6-12(7-5-11)30-13-8-9-15-14(10-13)23-16(24-19(28)29-3)25(15)18(27)21-2/h4-10H,1-3H3,(H,21,27)(H2,20,22,26)(H,23,24,28)
InChIKeyWIFGMHDETBXJQB-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.30
Rot. Bonds4

About methyl N-[1-(methylcarbamoyl)-5-[4-(methylcarbamoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate

methyl N-[1-(methylcarbamoyl)-5-[4-(methylcarbamoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate (PubChem CID 11430282) has the molecular formula C19H20N6O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is methyl N-[1-(methylcarbamoyl)-5-[4-(methylcarbamoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(methylcarbamoyl)-5-[4-(methylcarbamoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate
PubChem CID11430282
Molecular FormulaC19H20N6O4S
Molecular Weight428.47 g/mol
Exact Mass428.13
IUPAC Namemethyl N-[1-(methylcarbamoyl)-5-[4-(methylcarbamoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate
SMILESCNC(=O)Nc1ccc(Sc2ccc3c(c2)nc(NC(=O)OC)n3C(=O)NC)cc1
InChIInChI=1S/C19H20N6O4S/c1-20-17(26)22-11-4-6-12(7-5-11)30-13-8-9-15-14(10-13)23-16(24-19(28)29-3)25(15)18(27)21-2/h4-10H,1-3H3,(H,21,27)(H2,20,22,26)(H,23,24,28)
InChIKeyWIFGMHDETBXJQB-UHFFFAOYSA-N
XLogP3.30
TPSA126.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(methylcarbamoyl)-5-[4-(methylcarbamoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[1-(methylcarbamoyl)-5-[4-(methylcarbamoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate (CID 11430282) is methyl N-[1-(methylcarbamoyl)-5-[4-(methylcarbamoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-(methylcarbamoyl)-5-[4-(methylcarbamoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[1-(methylcarbamoyl)-5-[4-(methylcarbamoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate is CNC(=O)Nc1ccc(Sc2ccc3c(c2)nc(NC(=O)OC)n3C(=O)NC)cc1.
What is the InChIKey of methyl N-[1-(methylcarbamoyl)-5-[4-(methylcarbamoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate?
The InChIKey is WIFGMHDETBXJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4S/c1-20-17(26)22-11-4-6-12(7-5-11)30-13-8-9-15-14(10-13)23-16(24-19(28)29-3)25(15)18(27)21-2/h4-10H,1-3H3,(H,21,27)(H2,20,22,26)(H,23,24,28).
What are the key properties of methyl N-[1-(methylcarbamoyl)-5-[4-(methylcarbamoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate?
methyl N-[1-(methylcarbamoyl)-5-[4-(methylcarbamoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate has a molecular weight of 428.47 g/mol, XLogP of 3.30, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(methylcarbamoyl)-5-[4-(methylcarbamoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate is sourced from PubChem (CID 11430282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).