N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1,1-dioxothiane-2-carboxamide

C13H23N3O3S2 — CID 104519421

IUPACN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1,1-dioxothiane-2-carboxamide
SMILESNC(=S)CN1CCC(NC(=O)C2CCCCS2(=O)=O)CC1
InChIInChI=1S/C13H23N3O3S2/c14-12(20)9-16-6-4-10(5-7-16)15-13(17)11-3-1-2-8-21(11,18)19/h10-11H,1-9H2,(H2,14,20)(H,15,17)
InChIKeyMQDCZHKXLFUVPE-UHFFFAOYSA-N
MW333.48 g/mol
LogP-0.18
Rot. Bonds4

About N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1,1-dioxothiane-2-carboxamide

N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1,1-dioxothiane-2-carboxamide (PubChem CID 104519421) has the molecular formula C13H23N3O3S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1,1-dioxothiane-2-carboxamide
PubChem CID104519421
Molecular FormulaC13H23N3O3S2
Molecular Weight333.48 g/mol
Exact Mass333.12
IUPAC NameN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1,1-dioxothiane-2-carboxamide
SMILESNC(=S)CN1CCC(NC(=O)C2CCCCS2(=O)=O)CC1
InChIInChI=1S/C13H23N3O3S2/c14-12(20)9-16-6-4-10(5-7-16)15-13(17)11-3-1-2-8-21(11,18)19/h10-11H,1-9H2,(H2,14,20)(H,15,17)
InChIKeyMQDCZHKXLFUVPE-UHFFFAOYSA-N
XLogP-0.18
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 5-0.18
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

N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-methylpropanamide
CID 63626471
2-[4-(cyclopentylsulfonylamino)piperidin-1-yl]ethanethioamide
CID 105361155
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112602740
N-(4-carbamothioylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104519316
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-iodobenzamide
CID 63627321
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-(4-fluorophenyl)acetamide
CID 63626827
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-3-propoxypropanamide
CID 55247689
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiane-2-carboxamide
CID 104517902
N-(2-amino-2-hydroxyiminoethyl)-1,1-dioxothiane-2-carboxamide
CID 104521751
N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide
CID 113421791
N-[1-(2-methylprop-2-enyl)piperidin-4-yl]cyclohexanecarboxamide
CID 86860914
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 63627160

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1,1-dioxothiane-2-carboxamide (CID 104519421) is N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1,1-dioxothiane-2-carboxamide is NC(=S)CN1CCC(NC(=O)C2CCCCS2(=O)=O)CC1.
What is the InChIKey of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1,1-dioxothiane-2-carboxamide?
The InChIKey is MQDCZHKXLFUVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S2/c14-12(20)9-16-6-4-10(5-7-16)15-13(17)11-3-1-2-8-21(11,18)19/h10-11H,1-9H2,(H2,14,20)(H,15,17).
What are the key properties of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1,1-dioxothiane-2-carboxamide?
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1,1-dioxothiane-2-carboxamide has a molecular weight of 333.48 g/mol, XLogP of -0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104519421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).