N-butylazetidine-1-carbothioamide

C8H16N2S — CID 115576699

IUPACN-butylazetidine-1-carbothioamide
SMILESCCCCNC(=S)N1CCC1
InChIInChI=1S/C8H16N2S/c1-2-3-5-9-8(11)10-6-4-7-10/h2-7H2,1H3,(H,9,11)
InChIKeyVSKXVGRWVKUBDV-UHFFFAOYSA-N
MW172.30 g/mol
LogP1.37
Rot. Bonds3

About N-butylazetidine-1-carbothioamide

N-butylazetidine-1-carbothioamide (PubChem CID 115576699) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is N-butylazetidine-1-carbothioamide.

Molecular Properties

Compound NameN-butylazetidine-1-carbothioamide
PubChem CID115576699
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC NameN-butylazetidine-1-carbothioamide
SMILESCCCCNC(=S)N1CCC1
InChIInChI=1S/C8H16N2S/c1-2-3-5-9-8(11)10-6-4-7-10/h2-7H2,1H3,(H,9,11)
InChIKeyVSKXVGRWVKUBDV-UHFFFAOYSA-N
XLogP1.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-pentylpyrrolidine-1-carbothioamide
CID 127515670
N-butyl-4-tert-butylpiperazine-1-carbothioamide
CID 115588028
N-butyl-4-propan-2-ylazepane-1-carbothioamide
CID 115627656
N-propylazepane-1-carbothioamide
CID 19654131
N-butyl-4-tert-butylpiperidine-1-carbothioamide
CID 115629754
N-butyl-3-(2-hydroxyethyl)piperidine-1-carbothioamide
CID 107227314
N-butyl-2,6-dimethylthiomorpholine-4-carbothioamide
CID 115662362
4-benzoyl-N-butylpiperazine-1-carbothioamide
CID 7945044
N-(3-methylsulfanylpropyl)azepane-1-carbothioamide
CID 43384650
N-butyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide
CID 113246599
N-butyl-2-methylpiperidine-1-carbothioamide
CID 19653959
N-butyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide
CID 115705038

Frequently Asked Questions

What is the IUPAC name of N-butylazetidine-1-carbothioamide?
The IUPAC name of N-butylazetidine-1-carbothioamide (CID 115576699) is N-butylazetidine-1-carbothioamide.
What is the SMILES notation for N-butylazetidine-1-carbothioamide?
The canonical SMILES for N-butylazetidine-1-carbothioamide is CCCCNC(=S)N1CCC1.
What is the InChIKey of N-butylazetidine-1-carbothioamide?
The InChIKey is VSKXVGRWVKUBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-2-3-5-9-8(11)10-6-4-7-10/h2-7H2,1H3,(H,9,11).
What are the key properties of N-butylazetidine-1-carbothioamide?
N-butylazetidine-1-carbothioamide has a molecular weight of 172.30 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylazetidine-1-carbothioamide is sourced from PubChem (CID 115576699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).