2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enethioamide

C10H10N2S2 — CID 3252114

IUPAC2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enethioamide
SMILESCc1cc(C=C(C#N)C(N)=S)c(C)s1
InChIInChI=1S/C10H10N2S2/c1-6-3-8(7(2)14-6)4-9(5-11)10(12)13/h3-4H,1-2H3,(H2,12,13)
InChIKeyAUWMPTPFBITDBV-UHFFFAOYSA-N
MW222.34 g/mol
LogP2.56
Rot. Bonds2

About 2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enethioamide

2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enethioamide (PubChem CID 3252114) has the molecular formula C10H10N2S2 and a molecular weight of 222.34 g/mol. Its IUPAC name is 2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enethioamide.

Molecular Properties

Compound Name2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enethioamide
PubChem CID3252114
Molecular FormulaC10H10N2S2
Molecular Weight222.34 g/mol
Exact Mass222.03
IUPAC Name2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enethioamide
SMILESCc1cc(C=C(C#N)C(N)=S)c(C)s1
InChIInChI=1S/C10H10N2S2/c1-6-3-8(7(2)14-6)4-9(5-11)10(12)13/h3-4H,1-2H3,(H2,12,13)
InChIKeyAUWMPTPFBITDBV-UHFFFAOYSA-N
XLogP2.56
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 52.56
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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Related Compounds

(E)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enamide
CID 727729
propan-2-yl (Z)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate
CID 727736
(E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enethioamide
CID 778542
(Z)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enethioamide
CID 845659
2-cyano-3-(2,4-dichlorophenyl)prop-2-enethioamide
CID 2737937
(Z)-3-(2,5-dimethylthiophen-3-yl)-2-naphthalen-2-ylprop-2-enenitrile
CID 177385434
(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide
CID 2236689
(Z)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enethioamide
CID 729911
2-cyano-3-(2-phenylphenyl)prop-2-enethioamide
CID 176980475
(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide
CID 135419190
(Z)-2-cyano-3-phenylprop-2-enethioamide
CID 1487476
(Z)-2-cyano-3-thiophen-2-ylprop-2-enethioamide
CID 679428

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enethioamide?
The IUPAC name of 2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enethioamide (CID 3252114) is 2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enethioamide.
What is the SMILES notation for 2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enethioamide?
The canonical SMILES for 2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enethioamide is Cc1cc(C=C(C#N)C(N)=S)c(C)s1.
What is the InChIKey of 2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enethioamide?
The InChIKey is AUWMPTPFBITDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2S2/c1-6-3-8(7(2)14-6)4-9(5-11)10(12)13/h3-4H,1-2H3,(H2,12,13).
What are the key properties of 2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enethioamide?
2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enethioamide has a molecular weight of 222.34 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enethioamide is sourced from PubChem (CID 3252114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).