(1Z)-2-amino-N-(2,6-dibromo-4-propan-2-ylanilino)-2-iminoethanimidoyl cyanide

C12H13Br2N5 — CID 172931884

IUPAC(1Z)-2-amino-N-(2,6-dibromo-4-propan-2-ylanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(Br)cc(C(C)C)cc1Br
InChIInChI=1S/C12H13Br2N5/c1-6(2)7-3-8(13)11(9(14)4-7)19-18-10(5-15)12(16)17/h3-4,6,19H,1-2H3,(H3,16,17)/b18-10+
InChIKeyUNMSSCYVANIBJU-VCHYOVAHSA-N
MW387.08 g/mol
LogP3.56
Rot. Bonds4

About (1Z)-2-amino-N-(2,6-dibromo-4-propan-2-ylanilino)-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-(2,6-dibromo-4-propan-2-ylanilino)-2-iminoethanimidoyl cyanide (PubChem CID 172931884) has the molecular formula C12H13Br2N5 and a molecular weight of 387.08 g/mol. Its IUPAC name is (1Z)-2-amino-N-(2,6-dibromo-4-propan-2-ylanilino)-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-(2,6-dibromo-4-propan-2-ylanilino)-2-iminoethanimidoyl cyanide
PubChem CID172931884
Molecular FormulaC12H13Br2N5
Molecular Weight387.08 g/mol
Exact Mass384.95
IUPAC Name(1Z)-2-amino-N-(2,6-dibromo-4-propan-2-ylanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(Br)cc(C(C)C)cc1Br
InChIInChI=1S/C12H13Br2N5/c1-6(2)7-3-8(13)11(9(14)4-7)19-18-10(5-15)12(16)17/h3-4,6,19H,1-2H3,(H3,16,17)/b18-10+
InChIKeyUNMSSCYVANIBJU-VCHYOVAHSA-N
XLogP3.56
TPSA98.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.08
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-N-(4-bromo-2,6-diiodoanilino)-2-iminoethanimidoyl cyanide
CID 172977162
(1Z)-2-amino-2-imino-N-(3-propan-2-ylanilino)ethanimidoyl cyanide
CID 172980200
(1Z)-2-amino-N-(4-bromo-2-propan-2-ylanilino)-2-iminoethanimidoyl cyanide
CID 172976835
(1Z)-2-amino-N-(4,6-dibromo-2-chloro-3-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172978006
(1Z)-2-amino-N-(2,4-dibromo-3,6-dichloroanilino)-2-iminoethanimidoyl cyanide
CID 172932026
(1Z)-2-amino-N-(6-bromo-2,4-dichloro-3-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172979841
(1Z)-2-amino-N-[2,4-dibromo-6-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172931638
(1Z)-2-amino-N-(6-bromo-4-chloro-2-cyano-3-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172977454
(1Z)-2-amino-N-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide
CID 172977129
(1Z)-2-amino-N-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide
CID 172980034
(1Z)-2-amino-N-(2-bromo-4-tert-butyl-6-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172976376
(1Z)-2-amino-N-(6-bromo-2-hydroxy-3-iodoanilino)-2-iminoethanimidoyl cyanide
CID 172976805

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-(2,6-dibromo-4-propan-2-ylanilino)-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-(2,6-dibromo-4-propan-2-ylanilino)-2-iminoethanimidoyl cyanide (CID 172931884) is (1Z)-2-amino-N-(2,6-dibromo-4-propan-2-ylanilino)-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-(2,6-dibromo-4-propan-2-ylanilino)-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-(2,6-dibromo-4-propan-2-ylanilino)-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1c(Br)cc(C(C)C)cc1Br.
What is the InChIKey of (1Z)-2-amino-N-(2,6-dibromo-4-propan-2-ylanilino)-2-iminoethanimidoyl cyanide?
The InChIKey is UNMSSCYVANIBJU-VCHYOVAHSA-N. The full InChI is InChI=1S/C12H13Br2N5/c1-6(2)7-3-8(13)11(9(14)4-7)19-18-10(5-15)12(16)17/h3-4,6,19H,1-2H3,(H3,16,17)/b18-10+.
What are the key properties of (1Z)-2-amino-N-(2,6-dibromo-4-propan-2-ylanilino)-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-(2,6-dibromo-4-propan-2-ylanilino)-2-iminoethanimidoyl cyanide has a molecular weight of 387.08 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-(2,6-dibromo-4-propan-2-ylanilino)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172931884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).