methyl 3-[(4-carbamoylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate

C13H17N3O3S2 — CID 4610946

IUPACmethyl 3-[(4-carbamoylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)N1CCC(C(N)=O)CC1
InChIInChI=1S/C13H17N3O3S2/c1-19-12(18)10-9(4-7-21-10)15-13(20)16-5-2-8(3-6-16)11(14)17/h4,7-8H,2-3,5-6H2,1H3,(H2,14,17)(H,15,20)
InChIKeyHHDDJVVDNMHSGL-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.43
Rot. Bonds3

About methyl 3-[(4-carbamoylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate

methyl 3-[(4-carbamoylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate (PubChem CID 4610946) has the molecular formula C13H17N3O3S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is methyl 3-[(4-carbamoylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-carbamoylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate
PubChem CID4610946
Molecular FormulaC13H17N3O3S2
Molecular Weight327.43 g/mol
Exact Mass327.07
IUPAC Namemethyl 3-[(4-carbamoylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)N1CCC(C(N)=O)CC1
InChIInChI=1S/C13H17N3O3S2/c1-19-12(18)10-9(4-7-21-10)15-13(20)16-5-2-8(3-6-16)11(14)17/h4,7-8H,2-3,5-6H2,1H3,(H2,14,17)(H,15,20)
InChIKeyHHDDJVVDNMHSGL-UHFFFAOYSA-N
XLogP1.43
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,5-dimethoxyphenyl)carbamothioyl]piperidine-4-carboxamide
CID 800272
methyl 4-[[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 75400277
1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxamide
CID 8627240
methyl 3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 43556558
tert-butyl 3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]piperidine-1-carboxylate
CID 84554291
methyl 3-(2-cyclopropylpropanoylamino)thiophene-2-carboxylate
CID 79506555
ethyl 1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 24565121
ethyl (3S)-1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 92807736
methyl 3-[(2-carbamothioyl-2-methylbutanoyl)amino]thiophene-2-carboxylate
CID 114291899
methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
3-[(4-methylpiperidine-1-carbonyl)amino]thiophene-2-carboxylic acid
CID 79159609
methyl 3-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]thiophene-2-carboxylate
CID 93038584

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-carbamoylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-carbamoylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate (CID 4610946) is methyl 3-[(4-carbamoylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-carbamoylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-carbamoylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=S)N1CCC(C(N)=O)CC1.
What is the InChIKey of methyl 3-[(4-carbamoylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate?
The InChIKey is HHDDJVVDNMHSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S2/c1-19-12(18)10-9(4-7-21-10)15-13(20)16-5-2-8(3-6-16)11(14)17/h4,7-8H,2-3,5-6H2,1H3,(H2,14,17)(H,15,20).
What are the key properties of methyl 3-[(4-carbamoylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate?
methyl 3-[(4-carbamoylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate has a molecular weight of 327.43 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-carbamoylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 4610946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).