1-carbamothioyl-N-ethyl-N-pyridin-4-ylcyclopropane-1-carboxamide

C12H15N3OS — CID 106935854

IUPAC1-carbamothioyl-N-ethyl-N-pyridin-4-ylcyclopropane-1-carboxamide
SMILESCCN(C(=O)C1(C(N)=S)CC1)c1ccncc1
InChIInChI=1S/C12H15N3OS/c1-2-15(9-3-7-14-8-4-9)11(16)12(5-6-12)10(13)17/h3-4,7-8H,2,5-6H2,1H3,(H2,13,17)
InChIKeyXWXNJUUDNQVZAU-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.50
Rot. Bonds4

About 1-carbamothioyl-N-ethyl-N-pyridin-4-ylcyclopropane-1-carboxamide

1-carbamothioyl-N-ethyl-N-pyridin-4-ylcyclopropane-1-carboxamide (PubChem CID 106935854) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-carbamothioyl-N-ethyl-N-pyridin-4-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-ethyl-N-pyridin-4-ylcyclopropane-1-carboxamide
PubChem CID106935854
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name1-carbamothioyl-N-ethyl-N-pyridin-4-ylcyclopropane-1-carboxamide
SMILESCCN(C(=O)C1(C(N)=S)CC1)c1ccncc1
InChIInChI=1S/C12H15N3OS/c1-2-15(9-3-7-14-8-4-9)11(16)12(5-6-12)10(13)17/h3-4,7-8H,2,5-6H2,1H3,(H2,13,17)
InChIKeyXWXNJUUDNQVZAU-UHFFFAOYSA-N
XLogP1.50
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,4-diethyl-N-pyridin-4-ylpiperidine-4-carboxamide
CID 106935306
1-carbamothioyl-N-ethyl-N-(3-hydroxyphenyl)cyclopentane-1-carboxamide
CID 107735352
1-carbamothioyl-N-ethyl-N-(5-hydroxy-2-methylphenyl)cyclopropane-1-carboxamide
CID 107735320
1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)cyclobutane-1-carboxamide
CID 80589247
1-cyano-N-ethyl-N-pyridin-4-ylcyclopentane-1-carboxamide
CID 103668302
1-carbamothioyl-N-ethyl-N-(5-hydroxy-2-methylphenyl)cyclopentane-1-carboxamide
CID 107735318
(2R)-2-amino-N-ethyl-N-pyridin-4-ylpropanamide
CID 106935605
1-carbamothioyl-N-methyl-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 80590042
1-carbamothioyl-N-pyridin-4-ylcyclopropane-1-carboxamide
CID 80592502
1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)-3-methylcyclobutane-1-carboxamide
CID 80589160
2-amino-N-ethyl-2-methyl-N-pyridin-4-ylbutanamide
CID 106935267
1-carbamothioyl-N-cyclopentyl-N-ethylcyclopropane-1-carboxamide
CID 80589688

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-ethyl-N-pyridin-4-ylcyclopropane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-ethyl-N-pyridin-4-ylcyclopropane-1-carboxamide (CID 106935854) is 1-carbamothioyl-N-ethyl-N-pyridin-4-ylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-ethyl-N-pyridin-4-ylcyclopropane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-ethyl-N-pyridin-4-ylcyclopropane-1-carboxamide is CCN(C(=O)C1(C(N)=S)CC1)c1ccncc1.
What is the InChIKey of 1-carbamothioyl-N-ethyl-N-pyridin-4-ylcyclopropane-1-carboxamide?
The InChIKey is XWXNJUUDNQVZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-2-15(9-3-7-14-8-4-9)11(16)12(5-6-12)10(13)17/h3-4,7-8H,2,5-6H2,1H3,(H2,13,17).
What are the key properties of 1-carbamothioyl-N-ethyl-N-pyridin-4-ylcyclopropane-1-carboxamide?
1-carbamothioyl-N-ethyl-N-pyridin-4-ylcyclopropane-1-carboxamide has a molecular weight of 249.34 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-ethyl-N-pyridin-4-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 106935854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).