(Z)-2-cyano-3-(3,5-dichloroanilino)prop-2-enethioamide

C10H7Cl2N3S — CID 20787420

IUPAC(Z)-2-cyano-3-(3,5-dichloroanilino)prop-2-enethioamide
SMILESN#C/C(=C/Nc1cc(Cl)cc(Cl)c1)C(N)=S
InChIInChI=1S/C10H7Cl2N3S/c11-7-1-8(12)3-9(2-7)15-5-6(4-13)10(14)16/h1-3,5,15H,(H2,14,16)/b6-5-
InChIKeyMLZRYAATYZOGQM-WAYWQWQTSA-N
MW272.16 g/mol
LogP3.10
Rot. Bonds3

About (Z)-2-cyano-3-(3,5-dichloroanilino)prop-2-enethioamide

(Z)-2-cyano-3-(3,5-dichloroanilino)prop-2-enethioamide (PubChem CID 20787420) has the molecular formula C10H7Cl2N3S and a molecular weight of 272.16 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3,5-dichloroanilino)prop-2-enethioamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3,5-dichloroanilino)prop-2-enethioamide
PubChem CID20787420
Molecular FormulaC10H7Cl2N3S
Molecular Weight272.16 g/mol
Exact Mass270.97
IUPAC Name(Z)-2-cyano-3-(3,5-dichloroanilino)prop-2-enethioamide
SMILESN#C/C(=C/Nc1cc(Cl)cc(Cl)c1)C(N)=S
InChIInChI=1S/C10H7Cl2N3S/c11-7-1-8(12)3-9(2-7)15-5-6(4-13)10(14)16/h1-3,5,15H,(H2,14,16)/b6-5-
InChIKeyMLZRYAATYZOGQM-WAYWQWQTSA-N
XLogP3.10
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.16
LogP ≤ 53.10
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)-3-(4-bromoanilino)-2-cyanoprop-2-enethioamide
CID 18529386
ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate
CID 8811229
(Z)-2-cyano-3-(3,5-dichloroanilino)-N-propylprop-2-enamide
CID 108820406
2-cyano-3-(3-methoxyanilino)prop-2-enethioamide
CID 4262170
(Z)-2-cyano-3-(3,5-dichloroanilino)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861275
(E)-3-(4-chloroanilino)-2-cyanoprop-2-enamide
CID 780393
2-cyano-3-(2,4-dichlorophenyl)prop-2-enethioamide
CID 2737937
(E)-3-(3,5-dichloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile
CID 134100279
(Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920705
(Z)-3-(3,5-dichloroanilino)prop-2-enamide
CID 134372586
(E)-2-cyano-3-(2-nitroanilino)prop-2-enethioamide
CID 5375664
(Z)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enethioamide
CID 729911

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3,5-dichloroanilino)prop-2-enethioamide?
The IUPAC name of (Z)-2-cyano-3-(3,5-dichloroanilino)prop-2-enethioamide (CID 20787420) is (Z)-2-cyano-3-(3,5-dichloroanilino)prop-2-enethioamide.
What is the SMILES notation for (Z)-2-cyano-3-(3,5-dichloroanilino)prop-2-enethioamide?
The canonical SMILES for (Z)-2-cyano-3-(3,5-dichloroanilino)prop-2-enethioamide is N#C/C(=C/Nc1cc(Cl)cc(Cl)c1)C(N)=S.
What is the InChIKey of (Z)-2-cyano-3-(3,5-dichloroanilino)prop-2-enethioamide?
The InChIKey is MLZRYAATYZOGQM-WAYWQWQTSA-N. The full InChI is InChI=1S/C10H7Cl2N3S/c11-7-1-8(12)3-9(2-7)15-5-6(4-13)10(14)16/h1-3,5,15H,(H2,14,16)/b6-5-.
What are the key properties of (Z)-2-cyano-3-(3,5-dichloroanilino)prop-2-enethioamide?
(Z)-2-cyano-3-(3,5-dichloroanilino)prop-2-enethioamide has a molecular weight of 272.16 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3,5-dichloroanilino)prop-2-enethioamide is sourced from PubChem (CID 20787420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).