5-[(4-methylphenyl)sulfanylamino]-N'-phenylsulfanyl-1-benzofuran-2-carbohydrazide

C22H19N3O2S2 — CID 142129833

IUPAC5-[(4-methylphenyl)sulfanylamino]-N'-phenylsulfanyl-1-benzofuran-2-carbohydrazide
SMILESCc1ccc(SNc2ccc3oc(C(=O)NNSc4ccccc4)cc3c2)cc1
InChIInChI=1S/C22H19N3O2S2/c1-15-7-10-19(11-8-15)28-24-17-9-12-20-16(13-17)14-21(27-20)22(26)23-25-29-18-5-3-2-4-6-18/h2-14,24-25H,1H3,(H,23,26)
InChIKeyKXESTLCSUVNEDL-UHFFFAOYSA-N
MW421.55 g/mol
LogP5.80
Rot. Bonds7

About 5-[(4-methylphenyl)sulfanylamino]-N'-phenylsulfanyl-1-benzofuran-2-carbohydrazide

5-[(4-methylphenyl)sulfanylamino]-N'-phenylsulfanyl-1-benzofuran-2-carbohydrazide (PubChem CID 142129833) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 5-[(4-methylphenyl)sulfanylamino]-N'-phenylsulfanyl-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound Name5-[(4-methylphenyl)sulfanylamino]-N'-phenylsulfanyl-1-benzofuran-2-carbohydrazide
PubChem CID142129833
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC Name5-[(4-methylphenyl)sulfanylamino]-N'-phenylsulfanyl-1-benzofuran-2-carbohydrazide
SMILESCc1ccc(SNc2ccc3oc(C(=O)NNSc4ccccc4)cc3c2)cc1
InChIInChI=1S/C22H19N3O2S2/c1-15-7-10-19(11-8-15)28-24-17-9-12-20-16(13-17)14-21(27-20)22(26)23-25-29-18-5-3-2-4-6-18/h2-14,24-25H,1H3,(H,23,26)
InChIKeyKXESTLCSUVNEDL-UHFFFAOYSA-N
XLogP5.80
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-phenylsulfanyl-1-benzofuran-2-carbohydrazide
CID 142129828
5-chloro-N'-(3-cyanophenyl)sulfanyl-1-benzofuran-2-carbohydrazide
CID 142129816
N-[2-(4-methylanilino)-2-oxoethyl]-1-benzofuran-2-carboxamide
CID 20857004
benzyl 2-[(5-methyl-1-benzofuran-2-carbonyl)amino]acetate
CID 60550544
5-[(4-methylanilino)methyl]-1-benzofuran-2-carboxylic acid
CID 103234858
N'-[2-(4-methoxyanilino)acetyl]-5-methyl-1-benzofuran-2-carbohydrazide
CID 55939760
(E)-1-(1-benzofuran-2-yl)-3-(4-methylanilino)prop-2-en-1-one
CID 177371968
N-[(2-hydroxyphenyl)methyl]-5-methyl-1-benzofuran-2-carboxamide
CID 115598745
5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-benzofuran-2-carboxamide
CID 55929053
5-[(2-methoxybenzoyl)amino]-1-benzofuran-2-carboxylic acid
CID 146091403
N-[2-methyl-4-(methylamino)phenyl]-1-benzofuran-2-carboxamide
CID 91677835
1-(1-benzofuran-2-carbonylamino)-3-(4-bromophenyl)thiourea
CID 11257786

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)sulfanylamino]-N'-phenylsulfanyl-1-benzofuran-2-carbohydrazide?
The IUPAC name of 5-[(4-methylphenyl)sulfanylamino]-N'-phenylsulfanyl-1-benzofuran-2-carbohydrazide (CID 142129833) is 5-[(4-methylphenyl)sulfanylamino]-N'-phenylsulfanyl-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for 5-[(4-methylphenyl)sulfanylamino]-N'-phenylsulfanyl-1-benzofuran-2-carbohydrazide?
The canonical SMILES for 5-[(4-methylphenyl)sulfanylamino]-N'-phenylsulfanyl-1-benzofuran-2-carbohydrazide is Cc1ccc(SNc2ccc3oc(C(=O)NNSc4ccccc4)cc3c2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)sulfanylamino]-N'-phenylsulfanyl-1-benzofuran-2-carbohydrazide?
The InChIKey is KXESTLCSUVNEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c1-15-7-10-19(11-8-15)28-24-17-9-12-20-16(13-17)14-21(27-20)22(26)23-25-29-18-5-3-2-4-6-18/h2-14,24-25H,1H3,(H,23,26).
What are the key properties of 5-[(4-methylphenyl)sulfanylamino]-N'-phenylsulfanyl-1-benzofuran-2-carbohydrazide?
5-[(4-methylphenyl)sulfanylamino]-N'-phenylsulfanyl-1-benzofuran-2-carbohydrazide has a molecular weight of 421.55 g/mol, XLogP of 5.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)sulfanylamino]-N'-phenylsulfanyl-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 142129833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).