3-phenyl-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide

C19H18N4O2S2 — CID 24553824

IUPAC3-phenyl-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide
SMILESO=C(NNC(=O)c1c[nH]c(=S)n1-c1ccccc1)c1cc2c(s1)CCCC2
InChIInChI=1S/C19H18N4O2S2/c24-17(14-11-20-19(26)23(14)13-7-2-1-3-8-13)21-22-18(25)16-10-12-6-4-5-9-15(12)27-16/h1-3,7-8,10-11H,4-6,9H2,(H,20,26)(H,21,24)(H,22,25)
InChIKeyDNYRKSWCAYHZQN-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.55
Rot. Bonds3

About 3-phenyl-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide

3-phenyl-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide (PubChem CID 24553824) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-phenyl-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide.

Molecular Properties

Compound Name3-phenyl-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide
PubChem CID24553824
Molecular FormulaC19H18N4O2S2
Molecular Weight398.51 g/mol
Exact Mass398.09
IUPAC Name3-phenyl-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide
SMILESO=C(NNC(=O)c1c[nH]c(=S)n1-c1ccccc1)c1cc2c(s1)CCCC2
InChIInChI=1S/C19H18N4O2S2/c24-17(14-11-20-19(26)23(14)13-7-2-1-3-8-13)21-22-18(25)16-10-12-6-4-5-9-15(12)27-16/h1-3,7-8,10-11H,4-6,9H2,(H,20,26)(H,21,24)(H,22,25)
InChIKeyDNYRKSWCAYHZQN-UHFFFAOYSA-N
XLogP3.55
TPSA78.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide
CID 24553823
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
1-[(1S)-1-phenylethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea
CID 27520361
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
6-methyl-4-oxo-1-phenyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridazine-3-carbohydrazide
CID 31846426
N'-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 9301275
N-[2-(cyclohexen-1-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 27666504
N'-(4-fluorobenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 7946141
3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxylate
CID 7063948
N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 4826490
N'-(5-acetylthiophene-2-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9089399
phenyl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 7792036

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide?
The IUPAC name of 3-phenyl-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide (CID 24553824) is 3-phenyl-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide.
What is the SMILES notation for 3-phenyl-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide?
The canonical SMILES for 3-phenyl-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide is O=C(NNC(=O)c1c[nH]c(=S)n1-c1ccccc1)c1cc2c(s1)CCCC2.
What is the InChIKey of 3-phenyl-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide?
The InChIKey is DNYRKSWCAYHZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c24-17(14-11-20-19(26)23(14)13-7-2-1-3-8-13)21-22-18(25)16-10-12-6-4-5-9-15(12)27-16/h1-3,7-8,10-11H,4-6,9H2,(H,20,26)(H,21,24)(H,22,25).
What are the key properties of 3-phenyl-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide?
3-phenyl-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide has a molecular weight of 398.51 g/mol, XLogP of 3.55, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide is sourced from PubChem (CID 24553824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).