(E)-2-cyano-3-(2-nitroanilino)prop-2-enethioamide

C10H8N4O2S — CID 5375664

IUPAC(E)-2-cyano-3-(2-nitroanilino)prop-2-enethioamide
SMILESN#C/C(=C\Nc1ccccc1[N+](=O)[O-])C(N)=S
InChIInChI=1S/C10H8N4O2S/c11-5-7(10(12)17)6-13-8-3-1-2-4-9(8)14(15)16/h1-4,6,13H,(H2,12,17)/b7-6+
InChIKeyIGHAUMBQJPJUEO-VOTSOKGWSA-N
MW248.27 g/mol
LogP1.70
Rot. Bonds4

About (E)-2-cyano-3-(2-nitroanilino)prop-2-enethioamide

(E)-2-cyano-3-(2-nitroanilino)prop-2-enethioamide (PubChem CID 5375664) has the molecular formula C10H8N4O2S and a molecular weight of 248.27 g/mol. Its IUPAC name is (E)-2-cyano-3-(2-nitroanilino)prop-2-enethioamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2-nitroanilino)prop-2-enethioamide
PubChem CID5375664
Molecular FormulaC10H8N4O2S
Molecular Weight248.27 g/mol
Exact Mass248.04
IUPAC Name(E)-2-cyano-3-(2-nitroanilino)prop-2-enethioamide
SMILESN#C/C(=C\Nc1ccccc1[N+](=O)[O-])C(N)=S
InChIInChI=1S/C10H8N4O2S/c11-5-7(10(12)17)6-13-8-3-1-2-4-9(8)14(15)16/h1-4,6,13H,(H2,12,17)/b7-6+
InChIKeyIGHAUMBQJPJUEO-VOTSOKGWSA-N
XLogP1.70
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(2-nitroanilino)prop-2-enamide
CID 108827236
(Z)-N-(2-chloroethyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108854356
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(2-nitroanilino)prop-2-enamide
CID 108844295
(Z)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108860649
(Z)-2-(morpholine-4-carbonyl)-3-(2-nitroanilino)prop-2-enenitrile
CID 108843552
2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845414
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-nitroanilino)prop-2-enamide
CID 108849144
4-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]butanoic acid
CID 108845787
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2-nitroanilino)prop-2-enenitrile
CID 108863620
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108823509
2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846160
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816524

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2-nitroanilino)prop-2-enethioamide?
The IUPAC name of (E)-2-cyano-3-(2-nitroanilino)prop-2-enethioamide (CID 5375664) is (E)-2-cyano-3-(2-nitroanilino)prop-2-enethioamide.
What is the SMILES notation for (E)-2-cyano-3-(2-nitroanilino)prop-2-enethioamide?
The canonical SMILES for (E)-2-cyano-3-(2-nitroanilino)prop-2-enethioamide is N#C/C(=C\Nc1ccccc1[N+](=O)[O-])C(N)=S.
What is the InChIKey of (E)-2-cyano-3-(2-nitroanilino)prop-2-enethioamide?
The InChIKey is IGHAUMBQJPJUEO-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H8N4O2S/c11-5-7(10(12)17)6-13-8-3-1-2-4-9(8)14(15)16/h1-4,6,13H,(H2,12,17)/b7-6+.
What are the key properties of (E)-2-cyano-3-(2-nitroanilino)prop-2-enethioamide?
(E)-2-cyano-3-(2-nitroanilino)prop-2-enethioamide has a molecular weight of 248.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2-nitroanilino)prop-2-enethioamide is sourced from PubChem (CID 5375664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).