N-(1,1-dioxothiolan-3-yl)azepane-1-carbothioamide

C11H20N2O2S2 — CID 2906191

IUPACN-(1,1-dioxothiolan-3-yl)azepane-1-carbothioamide
SMILESO=S1(=O)CCC(NC(=S)N2CCCCCC2)C1
InChIInChI=1S/C11H20N2O2S2/c14-17(15)8-5-10(9-17)12-11(16)13-6-3-1-2-4-7-13/h10H,1-9H2,(H,12,16)
InChIKeyRIJJTQHJNMVQAC-UHFFFAOYSA-N
MW276.43 g/mol
LogP0.92
Rot. Bonds1

About N-(1,1-dioxothiolan-3-yl)azepane-1-carbothioamide

N-(1,1-dioxothiolan-3-yl)azepane-1-carbothioamide (PubChem CID 2906191) has the molecular formula C11H20N2O2S2 and a molecular weight of 276.43 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)azepane-1-carbothioamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)azepane-1-carbothioamide
PubChem CID2906191
Molecular FormulaC11H20N2O2S2
Molecular Weight276.43 g/mol
Exact Mass276.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)azepane-1-carbothioamide
SMILESO=S1(=O)CCC(NC(=S)N2CCCCCC2)C1
InChIInChI=1S/C11H20N2O2S2/c14-17(15)8-5-10(9-17)12-11(16)13-6-3-1-2-4-7-13/h10H,1-9H2,(H,12,16)
InChIKeyRIJJTQHJNMVQAC-UHFFFAOYSA-N
XLogP0.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 50.92
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-[(3S)-1,1-dioxothiolan-3-yl]azepane-1-carboxamide
CID 2424807
N-(1,1-dioxothiolan-3-yl)pyrrolidine-1-carboxamide
CID 47127958
N-cyclopropylazocane-1-carbothioamide
CID 115570256
N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide
CID 42546178
N-(1,1-dioxothian-3-yl)pyrrolidine-1-carboxamide
CID 115629618
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea
CID 7178311
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
N'-(1,1-dioxothiolan-3-yl)cyclohexanecarbohydrazide
CID 102566309
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]thiourea
CID 40603718
(3R)-3-acetamido-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-1-carboxamide
CID 95271977
N-(1,1-dioxothiolan-3-yl)-4-(piperidine-1-carbonyl)pyridine-2-carboxamide
CID 109081063

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)azepane-1-carbothioamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)azepane-1-carbothioamide (CID 2906191) is N-(1,1-dioxothiolan-3-yl)azepane-1-carbothioamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)azepane-1-carbothioamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)azepane-1-carbothioamide is O=S1(=O)CCC(NC(=S)N2CCCCCC2)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)azepane-1-carbothioamide?
The InChIKey is RIJJTQHJNMVQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S2/c14-17(15)8-5-10(9-17)12-11(16)13-6-3-1-2-4-7-13/h10H,1-9H2,(H,12,16).
What are the key properties of N-(1,1-dioxothiolan-3-yl)azepane-1-carbothioamide?
N-(1,1-dioxothiolan-3-yl)azepane-1-carbothioamide has a molecular weight of 276.43 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)azepane-1-carbothioamide is sourced from PubChem (CID 2906191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).