2-methylpropyl N-[1-[(1-methylpiperidin-4-yl)amino]-1-oxo-4-sulfanylidenebut-3-en-2-yl]carbamate

C15H25N3O3S — CID 123457644

IUPAC2-methylpropyl N-[1-[(1-methylpiperidin-4-yl)amino]-1-oxo-4-sulfanylidenebut-3-en-2-yl]carbamate
SMILESCC(C)COC(=O)NC(C=C=S)C(=O)NC1CCN(C)CC1
InChIInChI=1S/C15H25N3O3S/c1-11(2)10-21-15(20)17-13(6-9-22)14(19)16-12-4-7-18(3)8-5-12/h6,11-13H,4-5,7-8,10H2,1-3H3,(H,16,19)(H,17,20)
InChIKeyVLMUEUQDUUFQDH-UHFFFAOYSA-N
MW327.45 g/mol
LogP1.10
Rot. Bonds6

About 2-methylpropyl N-[1-[(1-methylpiperidin-4-yl)amino]-1-oxo-4-sulfanylidenebut-3-en-2-yl]carbamate

2-methylpropyl N-[1-[(1-methylpiperidin-4-yl)amino]-1-oxo-4-sulfanylidenebut-3-en-2-yl]carbamate (PubChem CID 123457644) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-methylpropyl N-[1-[(1-methylpiperidin-4-yl)amino]-1-oxo-4-sulfanylidenebut-3-en-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[1-[(1-methylpiperidin-4-yl)amino]-1-oxo-4-sulfanylidenebut-3-en-2-yl]carbamate
PubChem CID123457644
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Name2-methylpropyl N-[1-[(1-methylpiperidin-4-yl)amino]-1-oxo-4-sulfanylidenebut-3-en-2-yl]carbamate
SMILESCC(C)COC(=O)NC(C=C=S)C(=O)NC1CCN(C)CC1
InChIInChI=1S/C15H25N3O3S/c1-11(2)10-21-15(20)17-13(6-9-22)14(19)16-12-4-7-18(3)8-5-12/h6,11-13H,4-5,7-8,10H2,1-3H3,(H,16,19)(H,17,20)
InChIKeyVLMUEUQDUUFQDH-UHFFFAOYSA-N
XLogP1.10
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[1-[(1-methylpiperidin-4-yl)amino]-1-oxo-4-sulfanylidenebut-3-en-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[1-[(1-methylpiperidin-4-yl)amino]-1-oxo-4-sulfanylidenebut-3-en-2-yl]carbamate (CID 123457644) is 2-methylpropyl N-[1-[(1-methylpiperidin-4-yl)amino]-1-oxo-4-sulfanylidenebut-3-en-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[1-[(1-methylpiperidin-4-yl)amino]-1-oxo-4-sulfanylidenebut-3-en-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[1-[(1-methylpiperidin-4-yl)amino]-1-oxo-4-sulfanylidenebut-3-en-2-yl]carbamate is CC(C)COC(=O)NC(C=C=S)C(=O)NC1CCN(C)CC1.
What is the InChIKey of 2-methylpropyl N-[1-[(1-methylpiperidin-4-yl)amino]-1-oxo-4-sulfanylidenebut-3-en-2-yl]carbamate?
The InChIKey is VLMUEUQDUUFQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-11(2)10-21-15(20)17-13(6-9-22)14(19)16-12-4-7-18(3)8-5-12/h6,11-13H,4-5,7-8,10H2,1-3H3,(H,16,19)(H,17,20).
What are the key properties of 2-methylpropyl N-[1-[(1-methylpiperidin-4-yl)amino]-1-oxo-4-sulfanylidenebut-3-en-2-yl]carbamate?
2-methylpropyl N-[1-[(1-methylpiperidin-4-yl)amino]-1-oxo-4-sulfanylidenebut-3-en-2-yl]carbamate has a molecular weight of 327.45 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[1-[(1-methylpiperidin-4-yl)amino]-1-oxo-4-sulfanylidenebut-3-en-2-yl]carbamate is sourced from PubChem (CID 123457644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).