(1E)-2-amino-N-(4-pyrimidin-2-ylanilino)-2-sulfanylideneethanimidoyl cyanide

C13H10N6S — CID 167211483

IUPAC(1E)-2-amino-N-(4-pyrimidin-2-ylanilino)-2-sulfanylideneethanimidoyl cyanide
SMILESN#C/C(=N\Nc1ccc(-c2ncccn2)cc1)C(N)=S
InChIInChI=1S/C13H10N6S/c14-8-11(12(15)20)19-18-10-4-2-9(3-5-10)13-16-6-1-7-17-13/h1-7,18H,(H2,15,20)/b19-11+
InChIKeyPDVRHVGLAOGFQZ-YBFXNURJSA-N
MW282.33 g/mol
LogP1.72
Rot. Bonds4

About (1E)-2-amino-N-(4-pyrimidin-2-ylanilino)-2-sulfanylideneethanimidoyl cyanide

(1E)-2-amino-N-(4-pyrimidin-2-ylanilino)-2-sulfanylideneethanimidoyl cyanide (PubChem CID 167211483) has the molecular formula C13H10N6S and a molecular weight of 282.33 g/mol. Its IUPAC name is (1E)-2-amino-N-(4-pyrimidin-2-ylanilino)-2-sulfanylideneethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-2-amino-N-(4-pyrimidin-2-ylanilino)-2-sulfanylideneethanimidoyl cyanide
PubChem CID167211483
Molecular FormulaC13H10N6S
Molecular Weight282.33 g/mol
Exact Mass282.07
IUPAC Name(1E)-2-amino-N-(4-pyrimidin-2-ylanilino)-2-sulfanylideneethanimidoyl cyanide
SMILESN#C/C(=N\Nc1ccc(-c2ncccn2)cc1)C(N)=S
InChIInChI=1S/C13H10N6S/c14-8-11(12(15)20)19-18-10-4-2-9(3-5-10)13-16-6-1-7-17-13/h1-7,18H,(H2,15,20)/b19-11+
InChIKeyPDVRHVGLAOGFQZ-YBFXNURJSA-N
XLogP1.72
TPSA99.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1E)-2-amino-2-oxo-N-(4-pyrimidin-2-ylanilino)ethanimidoyl cyanide
CID 167211260
(1E)-2-amino-N-(4-methylanilino)-2-sulfanylideneethanimidoyl cyanide
CID 5368595
2-amino-N-(4-iodoanilino)-2-sulfanylideneethanimidoyl cyanide
CID 922440
(4-pyrimidin-2-ylphenyl)thiourea
CID 169356507
(1E)-N-(3-acetylanilino)-2-amino-2-sulfanylideneethanimidoyl cyanide
CID 5420075
4-methyl-N-(4-pyrimidin-2-ylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 150721183
2-[[4-(5-fluoropyrimidin-2-yl)phenyl]hydrazinylidene]propanedinitrile
CID 167211476
(1Z)-2-amino-2-sulfanylidene-N-[2-(trifluoromethyl)anilino]ethanimidoyl cyanide
CID 5372832
2-amino-N-(4-chloroanilino)-2-oxoethanimidoyl cyanide
CID 2814561
(1E)-2-amino-2-sulfanylidene-N-(2,4,5-trichloroanilino)ethanimidoyl cyanide
CID 5420104
(1Z)-2-amino-N-(4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931572
N-(4-methylanilino)-2-oxopropanimidoyl cyanide
CID 563292

Frequently Asked Questions

What is the IUPAC name of (1E)-2-amino-N-(4-pyrimidin-2-ylanilino)-2-sulfanylideneethanimidoyl cyanide?
The IUPAC name of (1E)-2-amino-N-(4-pyrimidin-2-ylanilino)-2-sulfanylideneethanimidoyl cyanide (CID 167211483) is (1E)-2-amino-N-(4-pyrimidin-2-ylanilino)-2-sulfanylideneethanimidoyl cyanide.
What is the SMILES notation for (1E)-2-amino-N-(4-pyrimidin-2-ylanilino)-2-sulfanylideneethanimidoyl cyanide?
The canonical SMILES for (1E)-2-amino-N-(4-pyrimidin-2-ylanilino)-2-sulfanylideneethanimidoyl cyanide is N#C/C(=N\Nc1ccc(-c2ncccn2)cc1)C(N)=S.
What is the InChIKey of (1E)-2-amino-N-(4-pyrimidin-2-ylanilino)-2-sulfanylideneethanimidoyl cyanide?
The InChIKey is PDVRHVGLAOGFQZ-YBFXNURJSA-N. The full InChI is InChI=1S/C13H10N6S/c14-8-11(12(15)20)19-18-10-4-2-9(3-5-10)13-16-6-1-7-17-13/h1-7,18H,(H2,15,20)/b19-11+.
What are the key properties of (1E)-2-amino-N-(4-pyrimidin-2-ylanilino)-2-sulfanylideneethanimidoyl cyanide?
(1E)-2-amino-N-(4-pyrimidin-2-ylanilino)-2-sulfanylideneethanimidoyl cyanide has a molecular weight of 282.33 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-amino-N-(4-pyrimidin-2-ylanilino)-2-sulfanylideneethanimidoyl cyanide is sourced from PubChem (CID 167211483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).