(Z)-3-(2-chloroanilino)-2-cyanoprop-2-enethioamide

C10H8ClN3S — CID 2019507

IUPAC(Z)-3-(2-chloroanilino)-2-cyanoprop-2-enethioamide
SMILESN#C/C(=C/Nc1ccccc1Cl)C(N)=S
InChIInChI=1S/C10H8ClN3S/c11-8-3-1-2-4-9(8)14-6-7(5-12)10(13)15/h1-4,6,14H,(H2,13,15)/b7-6-
InChIKeyCCOAPAVWBREFTR-SREVYHEPSA-N
MW237.72 g/mol
LogP2.45
Rot. Bonds3

About (Z)-3-(2-chloroanilino)-2-cyanoprop-2-enethioamide

(Z)-3-(2-chloroanilino)-2-cyanoprop-2-enethioamide (PubChem CID 2019507) has the molecular formula C10H8ClN3S and a molecular weight of 237.72 g/mol. Its IUPAC name is (Z)-3-(2-chloroanilino)-2-cyanoprop-2-enethioamide.

Molecular Properties

Compound Name(Z)-3-(2-chloroanilino)-2-cyanoprop-2-enethioamide
PubChem CID2019507
Molecular FormulaC10H8ClN3S
Molecular Weight237.72 g/mol
Exact Mass237.01
IUPAC Name(Z)-3-(2-chloroanilino)-2-cyanoprop-2-enethioamide
SMILESN#C/C(=C/Nc1ccccc1Cl)C(N)=S
InChIInChI=1S/C10H8ClN3S/c11-8-3-1-2-4-9(8)14-6-7(5-12)10(13)15/h1-4,6,14H,(H2,13,15)/b7-6-
InChIKeyCCOAPAVWBREFTR-SREVYHEPSA-N
XLogP2.45
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.72
LogP ≤ 52.45
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloroanilino)-2-cyanoprop-2-enethioamide?
The IUPAC name of (Z)-3-(2-chloroanilino)-2-cyanoprop-2-enethioamide (CID 2019507) is (Z)-3-(2-chloroanilino)-2-cyanoprop-2-enethioamide.
What is the SMILES notation for (Z)-3-(2-chloroanilino)-2-cyanoprop-2-enethioamide?
The canonical SMILES for (Z)-3-(2-chloroanilino)-2-cyanoprop-2-enethioamide is N#C/C(=C/Nc1ccccc1Cl)C(N)=S.
What is the InChIKey of (Z)-3-(2-chloroanilino)-2-cyanoprop-2-enethioamide?
The InChIKey is CCOAPAVWBREFTR-SREVYHEPSA-N. The full InChI is InChI=1S/C10H8ClN3S/c11-8-3-1-2-4-9(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-(2-chloroanilino)-2-cyanoprop-2-enethioamide?
(Z)-3-(2-chloroanilino)-2-cyanoprop-2-enethioamide has a molecular weight of 237.72 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloroanilino)-2-cyanoprop-2-enethioamide is sourced from PubChem (CID 2019507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).