(1Z)-2-amino-2-imino-N-[4-(2-methylsulfanylphenyl)anilino]ethanimidoyl cyanide

C16H15N5S — CID 172977406

IUPAC(1Z)-2-amino-2-imino-N-[4-(2-methylsulfanylphenyl)anilino]ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(-c2ccccc2SC)cc1
InChIInChI=1S/C16H15N5S/c1-22-15-5-3-2-4-13(15)11-6-8-12(9-7-11)20-21-14(10-17)16(18)19/h2-9,20H,1H3,(H3,18,19)/b21-14+
InChIKeyMCEPQKAFVZSGSB-KGENOOAVSA-N
MW309.40 g/mol
LogP3.30
Rot. Bonds5

About (1Z)-2-amino-2-imino-N-[4-(2-methylsulfanylphenyl)anilino]ethanimidoyl cyanide

(1Z)-2-amino-2-imino-N-[4-(2-methylsulfanylphenyl)anilino]ethanimidoyl cyanide (PubChem CID 172977406) has the molecular formula C16H15N5S and a molecular weight of 309.40 g/mol. Its IUPAC name is (1Z)-2-amino-2-imino-N-[4-(2-methylsulfanylphenyl)anilino]ethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-2-imino-N-[4-(2-methylsulfanylphenyl)anilino]ethanimidoyl cyanide
PubChem CID172977406
Molecular FormulaC16H15N5S
Molecular Weight309.40 g/mol
Exact Mass309.10
IUPAC Name(1Z)-2-amino-2-imino-N-[4-(2-methylsulfanylphenyl)anilino]ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(-c2ccccc2SC)cc1
InChIInChI=1S/C16H15N5S/c1-22-15-5-3-2-4-13(15)11-6-8-12(9-7-11)20-21-14(10-17)16(18)19/h2-9,20H,1H3,(H3,18,19)/b21-14+
InChIKeyMCEPQKAFVZSGSB-KGENOOAVSA-N
XLogP3.30
TPSA98.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', '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

2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid
CID 172978666
(1Z)-2-amino-N-(4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931572
(1Z)-2-amino-N-(4-ethylsulfanylanilino)-2-iminoethanimidoyl cyanide
CID 172977634
(1Z)-2-amino-N-[2-(3,4-difluorophenyl)anilino]-2-iminoethanimidoyl cyanide
CID 172977146
(1Z)-2-amino-2-imino-N-[4-(4-methoxyphenoxy)anilino]ethanimidoyl cyanide
CID 172932012
(1Z)-2-amino-2-imino-N-(3-propan-2-ylanilino)ethanimidoyl cyanide
CID 172980200
(1Z)-2-amino-N-[4-(difluoromethoxy)anilino]-2-iminoethanimidoyl cyanide
CID 172931759
(1Z)-2-amino-N-[2-(3,5-difluorophenyl)anilino]-2-iminoethanimidoyl cyanide
CID 172979840
(1Z)-2-amino-2-imino-N-(2-propylsulfanylanilino)ethanimidoyl cyanide
CID 172977189
(1Z)-2-amino-N-(4-tert-butyl-2-phenylanilino)-2-iminoethanimidoyl cyanide
CID 172976210
(1Z)-2-amino-N-(4-butan-2-yloxyanilino)-2-iminoethanimidoyl cyanide
CID 172976300
(1Z)-2-amino-N-(2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172976781

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-2-imino-N-[4-(2-methylsulfanylphenyl)anilino]ethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-2-imino-N-[4-(2-methylsulfanylphenyl)anilino]ethanimidoyl cyanide (CID 172977406) is (1Z)-2-amino-2-imino-N-[4-(2-methylsulfanylphenyl)anilino]ethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-2-imino-N-[4-(2-methylsulfanylphenyl)anilino]ethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-2-imino-N-[4-(2-methylsulfanylphenyl)anilino]ethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(-c2ccccc2SC)cc1.
What is the InChIKey of (1Z)-2-amino-2-imino-N-[4-(2-methylsulfanylphenyl)anilino]ethanimidoyl cyanide?
The InChIKey is MCEPQKAFVZSGSB-KGENOOAVSA-N. The full InChI is InChI=1S/C16H15N5S/c1-22-15-5-3-2-4-13(15)11-6-8-12(9-7-11)20-21-14(10-17)16(18)19/h2-9,20H,1H3,(H3,18,19)/b21-14+.
What are the key properties of (1Z)-2-amino-2-imino-N-[4-(2-methylsulfanylphenyl)anilino]ethanimidoyl cyanide?
(1Z)-2-amino-2-imino-N-[4-(2-methylsulfanylphenyl)anilino]ethanimidoyl cyanide has a molecular weight of 309.40 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-2-imino-N-[4-(2-methylsulfanylphenyl)anilino]ethanimidoyl cyanide is sourced from PubChem (CID 172977406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).