(E)-3-(5-butylthiophen-2-yl)-2-cyanoprop-2-enethioamide

C12H14N2S2 — CID 2168379

IUPAC(E)-3-(5-butylthiophen-2-yl)-2-cyanoprop-2-enethioamide
SMILESCCCCc1ccc(/C=C(\C#N)C(N)=S)s1
InChIInChI=1S/C12H14N2S2/c1-2-3-4-10-5-6-11(16-10)7-9(8-13)12(14)15/h5-7H,2-4H2,1H3,(H2,14,15)/b9-7+
InChIKeySBUVOAYIBFERCL-VQHVLOKHSA-N
MW250.39 g/mol
LogP3.28
Rot. Bonds5

About (E)-3-(5-butylthiophen-2-yl)-2-cyanoprop-2-enethioamide

(E)-3-(5-butylthiophen-2-yl)-2-cyanoprop-2-enethioamide (PubChem CID 2168379) has the molecular formula C12H14N2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is (E)-3-(5-butylthiophen-2-yl)-2-cyanoprop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-(5-butylthiophen-2-yl)-2-cyanoprop-2-enethioamide
PubChem CID2168379
Molecular FormulaC12H14N2S2
Molecular Weight250.39 g/mol
Exact Mass250.06
IUPAC Name(E)-3-(5-butylthiophen-2-yl)-2-cyanoprop-2-enethioamide
SMILESCCCCc1ccc(/C=C(\C#N)C(N)=S)s1
InChIInChI=1S/C12H14N2S2/c1-2-3-4-10-5-6-11(16-10)7-9(8-13)12(14)15/h5-7H,2-4H2,1H3,(H2,14,15)/b9-7+
InChIKeySBUVOAYIBFERCL-VQHVLOKHSA-N
XLogP3.28
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
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 (E)-3-(5-butylthiophen-2-yl)-2-cyanoprop-2-enethioamide?
The IUPAC name of (E)-3-(5-butylthiophen-2-yl)-2-cyanoprop-2-enethioamide (CID 2168379) is (E)-3-(5-butylthiophen-2-yl)-2-cyanoprop-2-enethioamide.
What is the SMILES notation for (E)-3-(5-butylthiophen-2-yl)-2-cyanoprop-2-enethioamide?
The canonical SMILES for (E)-3-(5-butylthiophen-2-yl)-2-cyanoprop-2-enethioamide is CCCCc1ccc(/C=C(\C#N)C(N)=S)s1.
What is the InChIKey of (E)-3-(5-butylthiophen-2-yl)-2-cyanoprop-2-enethioamide?
The InChIKey is SBUVOAYIBFERCL-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H14N2S2/c1-2-3-4-10-5-6-11(16-10)7-9(8-13)12(14)15/h5-7H,2-4H2,1H3,(H2,14,15)/b9-7+.
What are the key properties of (E)-3-(5-butylthiophen-2-yl)-2-cyanoprop-2-enethioamide?
(E)-3-(5-butylthiophen-2-yl)-2-cyanoprop-2-enethioamide has a molecular weight of 250.39 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-butylthiophen-2-yl)-2-cyanoprop-2-enethioamide is sourced from PubChem (CID 2168379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).