N,3,3-trimethylazetidine-1-carbothioamide

C7H14N2S — CID 126999189

IUPACN,3,3-trimethylazetidine-1-carbothioamide
SMILESCNC(=S)N1CC(C)(C)C1
InChIInChI=1S/C7H14N2S/c1-7(2)4-9(5-7)6(10)8-3/h4-5H2,1-3H3,(H,8,10)
InChIKeyGRYYEXFAUFBREN-UHFFFAOYSA-N
MW158.27 g/mol
LogP0.83
Rot. Bonds

About N,3,3-trimethylazetidine-1-carbothioamide

N,3,3-trimethylazetidine-1-carbothioamide (PubChem CID 126999189) has the molecular formula C7H14N2S and a molecular weight of 158.27 g/mol. Its IUPAC name is N,3,3-trimethylazetidine-1-carbothioamide.

Molecular Properties

Compound NameN,3,3-trimethylazetidine-1-carbothioamide
PubChem CID126999189
Molecular FormulaC7H14N2S
Molecular Weight158.27 g/mol
Exact Mass158.09
IUPAC NameN,3,3-trimethylazetidine-1-carbothioamide
SMILESCNC(=S)N1CC(C)(C)C1
InChIInChI=1S/C7H14N2S/c1-7(2)4-9(5-7)6(10)8-3/h4-5H2,1-3H3,(H,8,10)
InChIKeyGRYYEXFAUFBREN-UHFFFAOYSA-N
XLogP0.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N,3,3-trimethylazetidine-1-carbothioamide?
The IUPAC name of N,3,3-trimethylazetidine-1-carbothioamide (CID 126999189) is N,3,3-trimethylazetidine-1-carbothioamide.
What is the SMILES notation for N,3,3-trimethylazetidine-1-carbothioamide?
The canonical SMILES for N,3,3-trimethylazetidine-1-carbothioamide is CNC(=S)N1CC(C)(C)C1.
What is the InChIKey of N,3,3-trimethylazetidine-1-carbothioamide?
The InChIKey is GRYYEXFAUFBREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2S/c1-7(2)4-9(5-7)6(10)8-3/h4-5H2,1-3H3,(H,8,10).
What are the key properties of N,3,3-trimethylazetidine-1-carbothioamide?
N,3,3-trimethylazetidine-1-carbothioamide has a molecular weight of 158.27 g/mol, XLogP of 0.83, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,3,3-trimethylazetidine-1-carbothioamide is sourced from PubChem (CID 126999189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).