2-(1-benzothiophene-3-carboximidoyl)-4-N-(2-methylsulfinylphenyl)sulfanylbenzene-1,4-diamine

C22H19N3OS3 — CID 142806346

IUPAC2-(1-benzothiophene-3-carboximidoyl)-4-N-(2-methylsulfinylphenyl)sulfanylbenzene-1,4-diamine
SMILES[H]/N=C(/c1cc(NSc2ccccc2S(C)=O)ccc1N)c1csc2ccccc12
InChIInChI=1S/C22H19N3OS3/c1-29(26)21-9-5-4-8-20(21)28-25-14-10-11-18(23)16(12-14)22(24)17-13-27-19-7-3-2-6-15(17)19/h2-13,24-25H,23H2,1H3/b24-22-
InChIKeyDRPHEQQUTVQAPZ-GYHWCHFESA-N
MW437.62 g/mol
LogP5.76
Rot. Bonds6

About 2-(1-benzothiophene-3-carboximidoyl)-4-N-(2-methylsulfinylphenyl)sulfanylbenzene-1,4-diamine

2-(1-benzothiophene-3-carboximidoyl)-4-N-(2-methylsulfinylphenyl)sulfanylbenzene-1,4-diamine (PubChem CID 142806346) has the molecular formula C22H19N3OS3 and a molecular weight of 437.62 g/mol. Its IUPAC name is 2-(1-benzothiophene-3-carboximidoyl)-4-N-(2-methylsulfinylphenyl)sulfanylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-(1-benzothiophene-3-carboximidoyl)-4-N-(2-methylsulfinylphenyl)sulfanylbenzene-1,4-diamine
PubChem CID142806346
Molecular FormulaC22H19N3OS3
Molecular Weight437.62 g/mol
Exact Mass437.07
IUPAC Name2-(1-benzothiophene-3-carboximidoyl)-4-N-(2-methylsulfinylphenyl)sulfanylbenzene-1,4-diamine
SMILES[H]/N=C(/c1cc(NSc2ccccc2S(C)=O)ccc1N)c1csc2ccccc12
InChIInChI=1S/C22H19N3OS3/c1-29(26)21-9-5-4-8-20(21)28-25-14-10-11-18(23)16(12-14)22(24)17-13-27-19-7-3-2-6-15(17)19/h2-13,24-25H,23H2,1H3/b24-22-
InChIKeyDRPHEQQUTVQAPZ-GYHWCHFESA-N
XLogP5.76
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.62
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(benzenecarboximidoyl)-4-N-(3-phenylphenyl)sulfanylbenzene-1,4-diamine
CID 142806416
1-benzothiophene-3-carboximidamide;hydrate;hydrochloride
CID 2776350
3-[4-amino-3-(benzenecarboximidoyl)anilino]sulfanylbenzonitrile
CID 142806450
S-methyl 1-benzothiophene-3-carbothioate
CID 119090486
N-(4-aminophenyl)-1-benzothiophene-3-carboxamide
CID 55012552
2-amino-1-(1-benzothiophen-3-yl)-2-methylpropan-1-one
CID 23618738
1-(4-amino-3-methylphenyl)-2-(1-benzothiophen-3-yl)ethanone
CID 116553925
N-(1-bromopropan-2-yl)-1-benzothiophene-3-carboxamide
CID 114310766
4-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylaniline
CID 81185854
(2-amino-6-methoxyphenyl)-(1-benzothiophen-3-yl)methanone
CID 81414226
N-(3-amino-2-methylpropyl)-1-benzothiophene-3-carboxamide
CID 115271656
N-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-3-carboxamide
CID 82726518

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophene-3-carboximidoyl)-4-N-(2-methylsulfinylphenyl)sulfanylbenzene-1,4-diamine?
The IUPAC name of 2-(1-benzothiophene-3-carboximidoyl)-4-N-(2-methylsulfinylphenyl)sulfanylbenzene-1,4-diamine (CID 142806346) is 2-(1-benzothiophene-3-carboximidoyl)-4-N-(2-methylsulfinylphenyl)sulfanylbenzene-1,4-diamine.
What is the SMILES notation for 2-(1-benzothiophene-3-carboximidoyl)-4-N-(2-methylsulfinylphenyl)sulfanylbenzene-1,4-diamine?
The canonical SMILES for 2-(1-benzothiophene-3-carboximidoyl)-4-N-(2-methylsulfinylphenyl)sulfanylbenzene-1,4-diamine is [H]/N=C(/c1cc(NSc2ccccc2S(C)=O)ccc1N)c1csc2ccccc12.
What is the InChIKey of 2-(1-benzothiophene-3-carboximidoyl)-4-N-(2-methylsulfinylphenyl)sulfanylbenzene-1,4-diamine?
The InChIKey is DRPHEQQUTVQAPZ-GYHWCHFESA-N. The full InChI is InChI=1S/C22H19N3OS3/c1-29(26)21-9-5-4-8-20(21)28-25-14-10-11-18(23)16(12-14)22(24)17-13-27-19-7-3-2-6-15(17)19/h2-13,24-25H,23H2,1H3/b24-22-.
What are the key properties of 2-(1-benzothiophene-3-carboximidoyl)-4-N-(2-methylsulfinylphenyl)sulfanylbenzene-1,4-diamine?
2-(1-benzothiophene-3-carboximidoyl)-4-N-(2-methylsulfinylphenyl)sulfanylbenzene-1,4-diamine has a molecular weight of 437.62 g/mol, XLogP of 5.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophene-3-carboximidoyl)-4-N-(2-methylsulfinylphenyl)sulfanylbenzene-1,4-diamine is sourced from PubChem (CID 142806346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).