(Z)-3-(4-bromoanilino)-2-cyanoprop-2-enethioamide

C10H8BrN3S — CID 18529386

IUPAC(Z)-3-(4-bromoanilino)-2-cyanoprop-2-enethioamide
SMILESN#C/C(=C/Nc1ccc(Br)cc1)C(N)=S
InChIInChI=1S/C10H8BrN3S/c11-8-1-3-9(4-2-8)14-6-7(5-12)10(13)15/h1-4,6,14H,(H2,13,15)/b7-6-
InChIKeyCNXXLNUQKWTJFW-SREVYHEPSA-N
MW282.17 g/mol
LogP2.55
Rot. Bonds3

About (Z)-3-(4-bromoanilino)-2-cyanoprop-2-enethioamide

(Z)-3-(4-bromoanilino)-2-cyanoprop-2-enethioamide (PubChem CID 18529386) has the molecular formula C10H8BrN3S and a molecular weight of 282.17 g/mol. Its IUPAC name is (Z)-3-(4-bromoanilino)-2-cyanoprop-2-enethioamide.

Molecular Properties

Compound Name(Z)-3-(4-bromoanilino)-2-cyanoprop-2-enethioamide
PubChem CID18529386
Molecular FormulaC10H8BrN3S
Molecular Weight282.17 g/mol
Exact Mass280.96
IUPAC Name(Z)-3-(4-bromoanilino)-2-cyanoprop-2-enethioamide
SMILESN#C/C(=C/Nc1ccc(Br)cc1)C(N)=S
InChIInChI=1S/C10H8BrN3S/c11-8-1-3-9(4-2-8)14-6-7(5-12)10(13)15/h1-4,6,14H,(H2,13,15)/b7-6-
InChIKeyCNXXLNUQKWTJFW-SREVYHEPSA-N
XLogP2.55
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(3,5-dichloroanilino)prop-2-enethioamide
CID 20787420
(Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815697
2-cyano-3-(3-methoxyanilino)prop-2-enethioamide
CID 4262170
[4-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108815890
(Z)-3-(4-bromoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828353
(E)-3-(4-chloroanilino)-2-cyanoprop-2-enamide
CID 780393
(Z)-3-(4-bromoanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858457
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(4-bromoanilino)prop-2-enenitrile
CID 108863616
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide
CID 772459
(Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857338
(Z)-3-(4-bromo-3-methylanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815980
(Z)-N-(4-bromophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108815952

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromoanilino)-2-cyanoprop-2-enethioamide?
The IUPAC name of (Z)-3-(4-bromoanilino)-2-cyanoprop-2-enethioamide (CID 18529386) is (Z)-3-(4-bromoanilino)-2-cyanoprop-2-enethioamide.
What is the SMILES notation for (Z)-3-(4-bromoanilino)-2-cyanoprop-2-enethioamide?
The canonical SMILES for (Z)-3-(4-bromoanilino)-2-cyanoprop-2-enethioamide is N#C/C(=C/Nc1ccc(Br)cc1)C(N)=S.
What is the InChIKey of (Z)-3-(4-bromoanilino)-2-cyanoprop-2-enethioamide?
The InChIKey is CNXXLNUQKWTJFW-SREVYHEPSA-N. The full InChI is InChI=1S/C10H8BrN3S/c11-8-1-3-9(4-2-8)14-6-7(5-12)10(13)15/h1-4,6,14H,(H2,13,15)/b7-6-.
What are the key properties of (Z)-3-(4-bromoanilino)-2-cyanoprop-2-enethioamide?
(Z)-3-(4-bromoanilino)-2-cyanoprop-2-enethioamide has a molecular weight of 282.17 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromoanilino)-2-cyanoprop-2-enethioamide is sourced from PubChem (CID 18529386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).