N-(cyanomethyl)-N-prop-2-ynyl-3-thiophen-3-ylpropanamide

C12H12N2OS — CID 100693684

IUPACN-(cyanomethyl)-N-prop-2-ynyl-3-thiophen-3-ylpropanamide
SMILESC#CCN(CC#N)C(=O)CCc1ccsc1
InChIInChI=1S/C12H12N2OS/c1-2-7-14(8-6-13)12(15)4-3-11-5-9-16-10-11/h1,5,9-10H,3-4,7-8H2
InChIKeyVZGFPFOFFCHADM-UHFFFAOYSA-N
MW232.31 g/mol
LogP1.67
Rot. Bonds5

About N-(cyanomethyl)-N-prop-2-ynyl-3-thiophen-3-ylpropanamide

N-(cyanomethyl)-N-prop-2-ynyl-3-thiophen-3-ylpropanamide (PubChem CID 100693684) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is N-(cyanomethyl)-N-prop-2-ynyl-3-thiophen-3-ylpropanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-prop-2-ynyl-3-thiophen-3-ylpropanamide
PubChem CID100693684
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC NameN-(cyanomethyl)-N-prop-2-ynyl-3-thiophen-3-ylpropanamide
SMILESC#CCN(CC#N)C(=O)CCc1ccsc1
InChIInChI=1S/C12H12N2OS/c1-2-7-14(8-6-13)12(15)4-3-11-5-9-16-10-11/h1,5,9-10H,3-4,7-8H2
InChIKeyVZGFPFOFFCHADM-UHFFFAOYSA-N
XLogP1.67
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-cyanophenyl)methyl]-3-thiophen-3-yl-N-(2,2,2-trifluoroethyl)propanamide
CID 52641991
N-butyl-N-ethyl-3-thiophen-3-ylpropanamide
CID 86978752
N'-(cyanomethyl)-N-(2-thiophen-3-ylethyl)oxamide
CID 61477384
4-thiophen-3-ylbutanoate
CID 86324435
5-thiophen-3-ylpentanamide
CID 11171370
N,N-diethyl-3-(2-thiophen-3-ylethylamino)propanamide
CID 113411312
N-methyl-N-propan-2-ylsulfonyl-3-thiophen-3-ylpropanamide
CID 71974767
2-[3-(4-aminophenyl)propanoyl-prop-2-ynylamino]acetic acid
CID 115341560
N-ethyl-N-prop-2-ynylthiophene-3-carboxamide
CID 78970586
2-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79283394
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-thiophen-3-ylpropanamide
CID 78808455
N-benzyl-N-(furan-2-ylmethyl)-3-thiophen-3-ylpropanamide
CID 134013428

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-prop-2-ynyl-3-thiophen-3-ylpropanamide?
The IUPAC name of N-(cyanomethyl)-N-prop-2-ynyl-3-thiophen-3-ylpropanamide (CID 100693684) is N-(cyanomethyl)-N-prop-2-ynyl-3-thiophen-3-ylpropanamide.
What is the SMILES notation for N-(cyanomethyl)-N-prop-2-ynyl-3-thiophen-3-ylpropanamide?
The canonical SMILES for N-(cyanomethyl)-N-prop-2-ynyl-3-thiophen-3-ylpropanamide is C#CCN(CC#N)C(=O)CCc1ccsc1.
What is the InChIKey of N-(cyanomethyl)-N-prop-2-ynyl-3-thiophen-3-ylpropanamide?
The InChIKey is VZGFPFOFFCHADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-2-7-14(8-6-13)12(15)4-3-11-5-9-16-10-11/h1,5,9-10H,3-4,7-8H2.
What are the key properties of N-(cyanomethyl)-N-prop-2-ynyl-3-thiophen-3-ylpropanamide?
N-(cyanomethyl)-N-prop-2-ynyl-3-thiophen-3-ylpropanamide has a molecular weight of 232.31 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-prop-2-ynyl-3-thiophen-3-ylpropanamide is sourced from PubChem (CID 100693684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).