N-(3-amino-3-sulfanylidenepropyl)-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide

C12H20N2O2S — CID 82103957

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide
SMILESNC(=S)CCN(CC1CCCO1)C(=O)C1CC1
InChIInChI=1S/C12H20N2O2S/c13-11(17)5-6-14(12(15)9-3-4-9)8-10-2-1-7-16-10/h9-10H,1-8H2,(H2,13,17)
InChIKeyZOPRTNIXHHXIIM-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.08
Rot. Bonds6

About N-(3-amino-3-sulfanylidenepropyl)-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide

N-(3-amino-3-sulfanylidenepropyl)-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide (PubChem CID 82103957) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide
PubChem CID82103957
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide
SMILESNC(=S)CCN(CC1CCCO1)C(=O)C1CC1
InChIInChI=1S/C12H20N2O2S/c13-11(17)5-6-14(12(15)9-3-4-9)8-10-2-1-7-16-10/h9-10H,1-8H2,(H2,13,17)
InChIKeyZOPRTNIXHHXIIM-UHFFFAOYSA-N
XLogP1.08
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.08
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-(3-amino-3-sulfanylidenepropyl)-3-methyl-N-(oxolan-2-ylmethyl)butanamide
CID 82103958
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2-(oxolan-2-yl)acetamide
CID 65155617
3-[cyclopent-3-ene-1-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124703166
N-(3-amino-3-sulfanylidenepropyl)-N-propylcyclopropanecarboxamide
CID 82103692
3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 167755803
3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209691
N-(3-amino-3-sulfanylidenepropyl)-N-ethyloxane-4-carboxamide
CID 62906035
N-(3-amino-3-sulfanylidenepropyl)-N-[2-(dimethylamino)ethyl]cyclohexanecarboxamide
CID 82104164
3-amino-N-ethyl-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
CID 62776848
N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)oxane-3-carboxamide
CID 55151618
4-[2-(4-methylphenyl)ethyl-(oxolan-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120673914
N-(3-acetamidopropyl)-N-(3-amino-3-sulfanylidenepropyl)cyclopropanecarboxamide
CID 82104263

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide (CID 82103957) is N-(3-amino-3-sulfanylidenepropyl)-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide is NC(=S)CCN(CC1CCCO1)C(=O)C1CC1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide?
The InChIKey is ZOPRTNIXHHXIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c13-11(17)5-6-14(12(15)9-3-4-9)8-10-2-1-7-16-10/h9-10H,1-8H2,(H2,13,17).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide?
N-(3-amino-3-sulfanylidenepropyl)-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide has a molecular weight of 256.37 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide is sourced from PubChem (CID 82103957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).