(E)-2-cyano-N-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide

C17H10N4O2S3 — CID 10739641

IUPAC(E)-2-cyano-N-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESN#C/C(=C\c1cccs1)C(=O)NC(=S)NC(=O)/C(C#N)=C/c1cccs1
InChIInChI=1S/C17H10N4O2S3/c18-9-11(7-13-3-1-5-25-13)15(22)20-17(24)21-16(23)12(10-19)8-14-4-2-6-26-14/h1-8H,(H2,20,21,22,23,24)/b11-7+,12-8+
InChIKeyIEZSCJPVIGSOOH-MKICQXMISA-N
MW398.49 g/mol
LogP2.84
Rot. Bonds4

About (E)-2-cyano-N-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide

(E)-2-cyano-N-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 10739641) has the molecular formula C17H10N4O2S3 and a molecular weight of 398.49 g/mol. Its IUPAC name is (E)-2-cyano-N-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID10739641
Molecular FormulaC17H10N4O2S3
Molecular Weight398.49 g/mol
Exact Mass398.00
IUPAC Name(E)-2-cyano-N-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESN#C/C(=C\c1cccs1)C(=O)NC(=S)NC(=O)/C(C#N)=C/c1cccs1
InChIInChI=1S/C17H10N4O2S3/c18-9-11(7-13-3-1-5-25-13)15(22)20-17(24)21-16(23)12(10-19)8-14-4-2-6-26-14/h1-8H,(H2,20,21,22,23,24)/b11-7+,12-8+
InChIKeyIEZSCJPVIGSOOH-MKICQXMISA-N
XLogP2.84
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-cyano-N-(hydroxyiminomethyl)-3-thiophen-2-ylprop-2-enamide
CID 135428328
(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl chloride
CID 15335281
(Z)-2-cyano-3-thiophen-2-ylprop-2-enethioamide
CID 679428
(E)-2-cyano-N-prop-2-enyl-3-thiophen-2-ylprop-2-enamide
CID 2688672
(E)-2-cyano-N-(1,3-thiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 2362469
methyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate
CID 968615
2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide
CID 5109316
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-thiophen-2-ylprop-2-enamide
CID 7912255
(E)-2-cyano-N-(2-iodophenyl)-3-thiophen-2-ylprop-2-enamide
CID 19171871
(E)-2-cyano-N-[(E)-methoxyiminomethyl]-3-thiophen-2-ylprop-2-enamide
CID 135541639
2-cyano-N-naphthalen-1-yl-3-thiophen-2-ylprop-2-enamide
CID 958150
2-cyano-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 958696

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide (CID 10739641) is (E)-2-cyano-N-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide is N#C/C(=C\c1cccs1)C(=O)NC(=S)NC(=O)/C(C#N)=C/c1cccs1.
What is the InChIKey of (E)-2-cyano-N-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is IEZSCJPVIGSOOH-MKICQXMISA-N. The full InChI is InChI=1S/C17H10N4O2S3/c18-9-11(7-13-3-1-5-25-13)15(22)20-17(24)21-16(23)12(10-19)8-14-4-2-6-26-14/h1-8H,(H2,20,21,22,23,24)/b11-7+,12-8+.
What are the key properties of (E)-2-cyano-N-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
(E)-2-cyano-N-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 398.49 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 10739641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).