2-cyano-3-(3-methoxyanilino)prop-2-enethioamide

C11H11N3OS — CID 4262170

IUPAC2-cyano-3-(3-methoxyanilino)prop-2-enethioamide
SMILESCOc1cccc(NC=C(C#N)C(N)=S)c1
InChIInChI=1S/C11H11N3OS/c1-15-10-4-2-3-9(5-10)14-7-8(6-12)11(13)16/h2-5,7,14H,1H3,(H2,13,16)
InChIKeyRNHULMBMCCINTL-UHFFFAOYSA-N
MW233.30 g/mol
LogP1.80
Rot. Bonds4

About 2-cyano-3-(3-methoxyanilino)prop-2-enethioamide

2-cyano-3-(3-methoxyanilino)prop-2-enethioamide (PubChem CID 4262170) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 2-cyano-3-(3-methoxyanilino)prop-2-enethioamide.

Molecular Properties

Compound Name2-cyano-3-(3-methoxyanilino)prop-2-enethioamide
PubChem CID4262170
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name2-cyano-3-(3-methoxyanilino)prop-2-enethioamide
SMILESCOc1cccc(NC=C(C#N)C(N)=S)c1
InChIInChI=1S/C11H11N3OS/c1-15-10-4-2-3-9(5-10)14-7-8(6-12)11(13)16/h2-5,7,14H,1H3,(H2,13,16)
InChIKeyRNHULMBMCCINTL-UHFFFAOYSA-N
XLogP1.80
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-N,N-bis(2-hydroxyethyl)-3-(3-methoxyanilino)prop-2-enamide
CID 108844433
(Z)-N-(2-chloroethyl)-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 108854494
(E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 7459691
(Z)-2-cyano-3-(3-methoxyanilino)-N-(2-methylphenyl)prop-2-enamide
CID 108821409
(E)-3-(3-methoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 705339
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(3-methoxyanilino)prop-2-enamide
CID 108842945
methyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate
CID 26160657
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 108839639
methyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 19629055
ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
(Z)-3-(4-bromoanilino)-2-cyanoprop-2-enethioamide
CID 18529386
(Z)-2-cyano-3-(3,5-dichloroanilino)prop-2-enethioamide
CID 20787420

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3-methoxyanilino)prop-2-enethioamide?
The IUPAC name of 2-cyano-3-(3-methoxyanilino)prop-2-enethioamide (CID 4262170) is 2-cyano-3-(3-methoxyanilino)prop-2-enethioamide.
What is the SMILES notation for 2-cyano-3-(3-methoxyanilino)prop-2-enethioamide?
The canonical SMILES for 2-cyano-3-(3-methoxyanilino)prop-2-enethioamide is COc1cccc(NC=C(C#N)C(N)=S)c1.
What is the InChIKey of 2-cyano-3-(3-methoxyanilino)prop-2-enethioamide?
The InChIKey is RNHULMBMCCINTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-15-10-4-2-3-9(5-10)14-7-8(6-12)11(13)16/h2-5,7,14H,1H3,(H2,13,16).
What are the key properties of 2-cyano-3-(3-methoxyanilino)prop-2-enethioamide?
2-cyano-3-(3-methoxyanilino)prop-2-enethioamide has a molecular weight of 233.30 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3-methoxyanilino)prop-2-enethioamide is sourced from PubChem (CID 4262170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).