N'-(2-methyl-3-sulfanylanilino)-N-(2-methyl-3-sulfanylphenyl)iminobenzenecarboximidamide

C21H20N4S2 — CID 68501982

IUPACN'-(2-methyl-3-sulfanylanilino)-N-(2-methyl-3-sulfanylphenyl)iminobenzenecarboximidamide
SMILESCc1c(S)cccc1/N=N/C(=NNc1cccc(S)c1C)c1ccccc1
InChIInChI=1S/C21H20N4S2/c1-14-17(10-6-12-19(14)26)22-24-21(16-8-4-3-5-9-16)25-23-18-11-7-13-20(27)15(18)2/h3-13,22,26-27H,1-2H3/b24-21?,25-23+
InChIKeyZOCXFCZSDQSTMW-FCTDIGPBSA-N
MW392.55 g/mol
LogP6.44
Rot. Bonds4

About N'-(2-methyl-3-sulfanylanilino)-N-(2-methyl-3-sulfanylphenyl)iminobenzenecarboximidamide

N'-(2-methyl-3-sulfanylanilino)-N-(2-methyl-3-sulfanylphenyl)iminobenzenecarboximidamide (PubChem CID 68501982) has the molecular formula C21H20N4S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is N'-(2-methyl-3-sulfanylanilino)-N-(2-methyl-3-sulfanylphenyl)iminobenzenecarboximidamide.

Molecular Properties

Compound NameN'-(2-methyl-3-sulfanylanilino)-N-(2-methyl-3-sulfanylphenyl)iminobenzenecarboximidamide
PubChem CID68501982
Molecular FormulaC21H20N4S2
Molecular Weight392.55 g/mol
Exact Mass392.11
IUPAC NameN'-(2-methyl-3-sulfanylanilino)-N-(2-methyl-3-sulfanylphenyl)iminobenzenecarboximidamide
SMILESCc1c(S)cccc1/N=N/C(=NNc1cccc(S)c1C)c1ccccc1
InChIInChI=1S/C21H20N4S2/c1-14-17(10-6-12-19(14)26)22-24-21(16-8-4-3-5-9-16)25-23-18-11-7-13-20(27)15(18)2/h3-13,22,26-27H,1-2H3/b24-21?,25-23+
InChIKeyZOCXFCZSDQSTMW-FCTDIGPBSA-N
XLogP6.44
TPSA49.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

copper;ethane;formaldehyde;bis(N-(2-formylphenyl)imino-N'-(2-hydroxyanilino)benzenecarboximidamide);N'-(2-hydroxyanilino)-N-(2-hydroxyphenyl)iminobenzenecarboximidamide
CID 172965773
4-(2-bromoethyl)-N'-(2-hydroxyanilino)-N-(2-hydroxyphenyl)iminobenzenecarboximidamide
CID 137331203
N-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-2,3-dimethylaniline;hydrochloride
CID 146061297
N'-anilino-N-(4,6-dimethylpyrimidin-2-yl)iminobenzenecarboximidamide
CID 71393717
CID 162394261
CID 162394261
N-(4,6-diphenylpyrimidin-2-yl)imino-N'-(2-methoxyanilino)benzenecarboximidamide
CID 3114987
N-(1,3-benzothiazol-2-ylimino)-N'-(2-chloroanilino)benzenecarboximidamide
CID 5024032
N'-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylperoxyanilino]-N-(2-hydroxyphenyl)iminobenzenecarboximidamide
CID 136654786
4-[2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)diazenyl]-phenylmethylidene]hydrazinyl]benzoate
CID 135554596
N'-anilino-N-[4-(2-phenylethenyl)phenyl]iminobenzenecarboximidamide
CID 53413479
2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-4-sulfobenzoic acid
CID 135430241
N'-anilino-4-iodo-N-phenyliminobenzenecarboximidamide
CID 171377884

Frequently Asked Questions

What is the IUPAC name of N'-(2-methyl-3-sulfanylanilino)-N-(2-methyl-3-sulfanylphenyl)iminobenzenecarboximidamide?
The IUPAC name of N'-(2-methyl-3-sulfanylanilino)-N-(2-methyl-3-sulfanylphenyl)iminobenzenecarboximidamide (CID 68501982) is N'-(2-methyl-3-sulfanylanilino)-N-(2-methyl-3-sulfanylphenyl)iminobenzenecarboximidamide.
What is the SMILES notation for N'-(2-methyl-3-sulfanylanilino)-N-(2-methyl-3-sulfanylphenyl)iminobenzenecarboximidamide?
The canonical SMILES for N'-(2-methyl-3-sulfanylanilino)-N-(2-methyl-3-sulfanylphenyl)iminobenzenecarboximidamide is Cc1c(S)cccc1/N=N/C(=NNc1cccc(S)c1C)c1ccccc1.
What is the InChIKey of N'-(2-methyl-3-sulfanylanilino)-N-(2-methyl-3-sulfanylphenyl)iminobenzenecarboximidamide?
The InChIKey is ZOCXFCZSDQSTMW-FCTDIGPBSA-N. The full InChI is InChI=1S/C21H20N4S2/c1-14-17(10-6-12-19(14)26)22-24-21(16-8-4-3-5-9-16)25-23-18-11-7-13-20(27)15(18)2/h3-13,22,26-27H,1-2H3/b24-21?,25-23+.
What are the key properties of N'-(2-methyl-3-sulfanylanilino)-N-(2-methyl-3-sulfanylphenyl)iminobenzenecarboximidamide?
N'-(2-methyl-3-sulfanylanilino)-N-(2-methyl-3-sulfanylphenyl)iminobenzenecarboximidamide has a molecular weight of 392.55 g/mol, XLogP of 6.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methyl-3-sulfanylanilino)-N-(2-methyl-3-sulfanylphenyl)iminobenzenecarboximidamide is sourced from PubChem (CID 68501982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).