N-[(1R)-3-methyl-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)butyl]thiophene-2-carboxamide

C15H20N4OS2 — CID 51894773

IUPACN-[(1R)-3-methyl-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)butyl]thiophene-2-carboxamide
SMILESC=CCn1c([C@@H](CC(C)C)NC(=O)c2cccs2)n[nH]c1=S
InChIInChI=1S/C15H20N4OS2/c1-4-7-19-13(17-18-15(19)21)11(9-10(2)3)16-14(20)12-6-5-8-22-12/h4-6,8,10-11H,1,7,9H2,2-3H3,(H,16,20)(H,18,21)/t11-/m1/s1
InChIKeyOVCACJXKQIQFNX-LLVKDONJSA-N
MW336.49 g/mol
LogP3.71
Rot. Bonds7

About N-[(1R)-3-methyl-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)butyl]thiophene-2-carboxamide

N-[(1R)-3-methyl-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)butyl]thiophene-2-carboxamide (PubChem CID 51894773) has the molecular formula C15H20N4OS2 and a molecular weight of 336.49 g/mol. Its IUPAC name is N-[(1R)-3-methyl-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)butyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-3-methyl-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)butyl]thiophene-2-carboxamide
PubChem CID51894773
Molecular FormulaC15H20N4OS2
Molecular Weight336.49 g/mol
Exact Mass336.11
IUPAC NameN-[(1R)-3-methyl-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)butyl]thiophene-2-carboxamide
SMILESC=CCn1c([C@@H](CC(C)C)NC(=O)c2cccs2)n[nH]c1=S
InChIInChI=1S/C15H20N4OS2/c1-4-7-19-13(17-18-15(19)21)11(9-10(2)3)16-14(20)12-6-5-8-22-12/h4-6,8,10-11H,1,7,9H2,2-3H3,(H,16,20)(H,18,21)/t11-/m1/s1
InChIKeyOVCACJXKQIQFNX-LLVKDONJSA-N
XLogP3.71
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-2-hydroxy-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 97036919
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CID 97036906
2-methyl-N-[(1S)-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 1092809
2,4-dichloro-N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 2959308
N-[(1R)-2-phenyl-1-(1-prop-2-enylbenzimidazol-2-yl)ethyl]thiophene-2-carboxamide
CID 7025768
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CID 125041848
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiophene-2-carboxamide
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(2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoic acid
CID 42150236
3-[(1R)-1-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 40642170
[(2S)-4-methylpentan-2-yl] (2R)-2-(thiophene-2-carbonylamino)propanoate
CID 95572910
N-[(1S)-1-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
CID 2213568

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-methyl-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)butyl]thiophene-2-carboxamide?
The IUPAC name of N-[(1R)-3-methyl-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)butyl]thiophene-2-carboxamide (CID 51894773) is N-[(1R)-3-methyl-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)butyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1R)-3-methyl-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)butyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1R)-3-methyl-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)butyl]thiophene-2-carboxamide is C=CCn1c([C@@H](CC(C)C)NC(=O)c2cccs2)n[nH]c1=S.
What is the InChIKey of N-[(1R)-3-methyl-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)butyl]thiophene-2-carboxamide?
The InChIKey is OVCACJXKQIQFNX-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20N4OS2/c1-4-7-19-13(17-18-15(19)21)11(9-10(2)3)16-14(20)12-6-5-8-22-12/h4-6,8,10-11H,1,7,9H2,2-3H3,(H,16,20)(H,18,21)/t11-/m1/s1.
What are the key properties of N-[(1R)-3-methyl-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)butyl]thiophene-2-carboxamide?
N-[(1R)-3-methyl-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)butyl]thiophene-2-carboxamide has a molecular weight of 336.49 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-methyl-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)butyl]thiophene-2-carboxamide is sourced from PubChem (CID 51894773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).