2-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide

C19H19N5OS — CID 10361481

IUPAC2-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cccc2[nH]c(CSc3ccc(C4=NCCCN4)cc3)nc12
InChIInChI=1S/C19H19N5OS/c20-18(25)14-3-1-4-15-17(14)24-16(23-15)11-26-13-7-5-12(6-8-13)19-21-9-2-10-22-19/h1,3-8H,2,9-11H2,(H2,20,25)(H,21,22)(H,23,24)
InChIKeyAKCWDWABWMGZLY-UHFFFAOYSA-N
MW365.46 g/mol
LogP2.69
Rot. Bonds5

About 2-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide

2-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide (PubChem CID 10361481) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide
PubChem CID10361481
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC Name2-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cccc2[nH]c(CSc3ccc(C4=NCCCN4)cc3)nc12
InChIInChI=1S/C19H19N5OS/c20-18(25)14-3-1-4-15-17(14)24-16(23-15)11-26-13-7-5-12(6-8-13)19-21-9-2-10-22-19/h1,3-8H,2,9-11H2,(H2,20,25)(H,21,22)(H,23,24)
InChIKeyAKCWDWABWMGZLY-UHFFFAOYSA-N
XLogP2.69
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-1H-benzimidazole-4-carboxamide
CID 154521483
2-formyl-1H-benzimidazole-4-carboxamide
CID 131216974
2-amino-1H-benzimidazole-4-carboxamide
CID 10442222
2-[(4-carbamoylphenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide
CID 46214081
2-[(3-fluorophenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide
CID 46216616
2-(dimethylamino)-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]acetamide
CID 82245947
2-(hydroxymethyl)-1H-benzimidazole-4-carboxylic acid
CID 19759729
2-[[4-[(2-hydroxyacetyl)amino]phenyl]sulfonylmethyl]-1H-benzimidazole-4-carboxamide
CID 10452856
2-[4-(1,4-diazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxamide
CID 68701798
2-(azepan-4-yl)-1H-benzimidazole-4-carboxamide
CID 25190722
2-[1-(dipropylamino)cyclobutyl]-1H-benzimidazole-4-carboxamide
CID 11960103
2-[(2S)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide;dihydrochloride
CID 25194781

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide (CID 10361481) is 2-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide is NC(=O)c1cccc2[nH]c(CSc3ccc(C4=NCCCN4)cc3)nc12.
What is the InChIKey of 2-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is AKCWDWABWMGZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS/c20-18(25)14-3-1-4-15-17(14)24-16(23-15)11-26-13-7-5-12(6-8-13)19-21-9-2-10-22-19/h1,3-8H,2,9-11H2,(H2,20,25)(H,21,22)(H,23,24).
What are the key properties of 2-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide?
2-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 365.46 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 10361481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).