(1Z)-2-amino-N-[3-(ethylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide

C12H14N6O — CID 172976316

IUPAC(1Z)-2-amino-N-[3-(ethylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(C(=O)NCC)c1
InChIInChI=1S/C12H14N6O/c1-2-16-12(19)8-4-3-5-9(6-8)17-18-10(7-13)11(14)15/h3-6,17H,2H2,1H3,(H3,14,15)(H,16,19)/b18-10+
InChIKeyFOQCQILNXAIEHZ-VCHYOVAHSA-N
MW258.29 g/mol
LogP0.66
Rot. Bonds5

About (1Z)-2-amino-N-[3-(ethylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[3-(ethylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172976316) has the molecular formula C12H14N6O and a molecular weight of 258.29 g/mol. Its IUPAC name is (1Z)-2-amino-N-[3-(ethylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[3-(ethylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide
PubChem CID172976316
Molecular FormulaC12H14N6O
Molecular Weight258.29 g/mol
Exact Mass258.12
IUPAC Name(1Z)-2-amino-N-[3-(ethylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(C(=O)NCC)c1
InChIInChI=1S/C12H14N6O/c1-2-16-12(19)8-4-3-5-9(6-8)17-18-10(7-13)11(14)15/h3-6,17H,2H2,1H3,(H3,14,15)(H,16,19)/b18-10+
InChIKeyFOQCQILNXAIEHZ-VCHYOVAHSA-N
XLogP0.66
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 50.66
H-Bond Donors ≤ 54
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

(1Z)-2-amino-2-imino-N-[3-(2-methylpropylcarbamoyl)anilino]ethanimidoyl cyanide
CID 172976686
(1Z)-2-amino-2-imino-N-[3-[(4-methoxyphenyl)carbamoyl]anilino]ethanimidoyl cyanide
CID 172976313
propan-2-yl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate
CID 172931870
(1Z)-2-amino-2-imino-N-[4-[3-(methylcarbamoyl)phenoxy]anilino]ethanimidoyl cyanide
CID 172979156
methyl 2-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]acetate
CID 172976197
(1Z)-2-amino-2-imino-N-(3-propan-2-ylanilino)ethanimidoyl cyanide
CID 172980200
(1Z)-2-amino-N-[3-(diethylaminomethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978525
4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid
CID 172977638
(1Z)-2-amino-N-[3-(2-ethyltetrazol-5-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172976265
(1Z)-2-amino-2-imino-N-(3-propan-2-ylsulfonylanilino)ethanimidoyl cyanide
CID 172979078
(1Z)-2-amino-N-[3-(cyclopropanecarbonylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172976419
(1Z)-2-amino-N-[4-(butanoylamino)-3-chloroanilino]-2-iminoethanimidoyl cyanide
CID 172977506

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[3-(ethylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[3-(ethylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide (CID 172976316) is (1Z)-2-amino-N-[3-(ethylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[3-(ethylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[3-(ethylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cccc(C(=O)NCC)c1.
What is the InChIKey of (1Z)-2-amino-N-[3-(ethylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is FOQCQILNXAIEHZ-VCHYOVAHSA-N. The full InChI is InChI=1S/C12H14N6O/c1-2-16-12(19)8-4-3-5-9(6-8)17-18-10(7-13)11(14)15/h3-6,17H,2H2,1H3,(H3,14,15)(H,16,19)/b18-10+.
What are the key properties of (1Z)-2-amino-N-[3-(ethylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[3-(ethylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 258.29 g/mol, XLogP of 0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[3-(ethylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172976316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).