N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3H-benzimidazole-5-carboxamide

C17H16N4O3S — CID 87641499

IUPACN-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCCOc1ccc(C(=S)NO)cc1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C17H16N4O3S/c22-16(12-3-6-14-15(9-12)20-10-19-14)18-7-8-24-13-4-1-11(2-5-13)17(25)21-23/h1-6,9-10,23H,7-8H2,(H,18,22)(H,19,20)(H,21,25)
InChIKeySZHUVPWSVHQBTN-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.03
Rot. Bonds6

About N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3H-benzimidazole-5-carboxamide

N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3H-benzimidazole-5-carboxamide (PubChem CID 87641499) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3H-benzimidazole-5-carboxamide
PubChem CID87641499
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC NameN-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCCOc1ccc(C(=S)NO)cc1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C17H16N4O3S/c22-16(12-3-6-14-15(9-12)20-10-19-14)18-7-8-24-13-4-1-11(2-5-13)17(25)21-23/h1-6,9-10,23H,7-8H2,(H,18,22)(H,19,20)(H,21,25)
InChIKeySZHUVPWSVHQBTN-UHFFFAOYSA-N
XLogP2.03
TPSA99.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,4-difluoro-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]benzamide
CID 87640488
N-[2-(2-hydroxyethoxy)ethyl]-3H-benzimidazole-5-carboxamide;hydrochloride
CID 121379529
N-[3-(2-methoxyethoxy)propyl]-3H-benzimidazole-5-carboxamide
CID 60668649
N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 155946321
N-(3-ethenoxypropyl)-3H-benzimidazole-5-carboxamide
CID 60670634
N-(2-acetamidoethyl)-3H-benzimidazole-5-carboxamide
CID 43397895
7-(3H-benzimidazole-5-carbonylamino)heptanoic acid
CID 24701477
6-(3H-benzimidazole-5-carbonylamino)hexanoic acid
CID 24693312
N-[2-(4-propan-2-yloxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 38503100
N-[2-(4-oxopentanoylamino)ethyl]-3H-benzimidazole-5-carboxamide
CID 108542186
N-[2-(diaminomethylideneamino)ethyl]-3H-benzimidazole-5-carboxamide
CID 151125150
N-(4-aminobutyl)-3H-benzimidazole-5-carboxamide;hydrochloride
CID 162475318

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3H-benzimidazole-5-carboxamide (CID 87641499) is N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3H-benzimidazole-5-carboxamide is O=C(NCCOc1ccc(C(=S)NO)cc1)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is SZHUVPWSVHQBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c22-16(12-3-6-14-15(9-12)20-10-19-14)18-7-8-24-13-4-1-11(2-5-13)17(25)21-23/h1-6,9-10,23H,7-8H2,(H,18,22)(H,19,20)(H,21,25).
What are the key properties of N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3H-benzimidazole-5-carboxamide?
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 356.41 g/mol, XLogP of 2.03, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 87641499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).