N-[(3S)-2-oxo-1-(prop-2-enylcarbamothioyl)azepan-3-yl]formamide

C11H17N3O2S — CID 21101649

IUPACN-[(3S)-2-oxo-1-(prop-2-enylcarbamothioyl)azepan-3-yl]formamide
SMILESC=CCNC(=S)N1CCCC[C@H](NC=O)C1=O
InChIInChI=1S/C11H17N3O2S/c1-2-6-12-11(17)14-7-4-3-5-9(10(14)16)13-8-15/h2,8-9H,1,3-7H2,(H,12,17)(H,13,15)/t9-/m0/s1
InChIKeyXDYIIFNBVIMJGH-VIFPVBQESA-N
MW255.34 g/mol
LogP0.17
Rot. Bonds4

About N-[(3S)-2-oxo-1-(prop-2-enylcarbamothioyl)azepan-3-yl]formamide

N-[(3S)-2-oxo-1-(prop-2-enylcarbamothioyl)azepan-3-yl]formamide (PubChem CID 21101649) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is N-[(3S)-2-oxo-1-(prop-2-enylcarbamothioyl)azepan-3-yl]formamide.

Molecular Properties

Compound NameN-[(3S)-2-oxo-1-(prop-2-enylcarbamothioyl)azepan-3-yl]formamide
PubChem CID21101649
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC NameN-[(3S)-2-oxo-1-(prop-2-enylcarbamothioyl)azepan-3-yl]formamide
SMILESC=CCNC(=S)N1CCCC[C@H](NC=O)C1=O
InChIInChI=1S/C11H17N3O2S/c1-2-6-12-11(17)14-7-4-3-5-9(10(14)16)13-8-15/h2,8-9H,1,3-7H2,(H,12,17)(H,13,15)/t9-/m0/s1
InChIKeyXDYIIFNBVIMJGH-VIFPVBQESA-N
XLogP0.17
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-oxo-1-(prop-2-enylcarbamothioyl)azepan-3-yl]formamide?
The IUPAC name of N-[(3S)-2-oxo-1-(prop-2-enylcarbamothioyl)azepan-3-yl]formamide (CID 21101649) is N-[(3S)-2-oxo-1-(prop-2-enylcarbamothioyl)azepan-3-yl]formamide.
What is the SMILES notation for N-[(3S)-2-oxo-1-(prop-2-enylcarbamothioyl)azepan-3-yl]formamide?
The canonical SMILES for N-[(3S)-2-oxo-1-(prop-2-enylcarbamothioyl)azepan-3-yl]formamide is C=CCNC(=S)N1CCCC[C@H](NC=O)C1=O.
What is the InChIKey of N-[(3S)-2-oxo-1-(prop-2-enylcarbamothioyl)azepan-3-yl]formamide?
The InChIKey is XDYIIFNBVIMJGH-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-2-6-12-11(17)14-7-4-3-5-9(10(14)16)13-8-15/h2,8-9H,1,3-7H2,(H,12,17)(H,13,15)/t9-/m0/s1.
What are the key properties of N-[(3S)-2-oxo-1-(prop-2-enylcarbamothioyl)azepan-3-yl]formamide?
N-[(3S)-2-oxo-1-(prop-2-enylcarbamothioyl)azepan-3-yl]formamide has a molecular weight of 255.34 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-oxo-1-(prop-2-enylcarbamothioyl)azepan-3-yl]formamide is sourced from PubChem (CID 21101649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).