N-propylazepane-1-carbothioamide

C10H20N2S — CID 19654131

IUPACN-propylazepane-1-carbothioamide
SMILESCCCNC(=S)N1CCCCCC1
InChIInChI=1S/C10H20N2S/c1-2-7-11-10(13)12-8-5-3-4-6-9-12/h2-9H2,1H3,(H,11,13)
InChIKeyLWGHNUDBTQRKMK-UHFFFAOYSA-N
MW200.35 g/mol
LogP2.15
Rot. Bonds2

About N-propylazepane-1-carbothioamide

N-propylazepane-1-carbothioamide (PubChem CID 19654131) has the molecular formula C10H20N2S and a molecular weight of 200.35 g/mol. Its IUPAC name is N-propylazepane-1-carbothioamide.

Molecular Properties

Compound NameN-propylazepane-1-carbothioamide
PubChem CID19654131
Molecular FormulaC10H20N2S
Molecular Weight200.35 g/mol
Exact Mass200.13
IUPAC NameN-propylazepane-1-carbothioamide
SMILESCCCNC(=S)N1CCCCCC1
InChIInChI=1S/C10H20N2S/c1-2-7-11-10(13)12-8-5-3-4-6-9-12/h2-9H2,1H3,(H,11,13)
InChIKeyLWGHNUDBTQRKMK-UHFFFAOYSA-N
XLogP2.15
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-propyl-3-azaspiro[5.5]undecane-3-carbothioamide
CID 115605184
N-pentylpyrrolidine-1-carbothioamide
CID 127515670
N-butylazetidine-1-carbothioamide
CID 115576699
N-(3-methylsulfanylpropyl)azepane-1-carbothioamide
CID 43384650
3-methyl-N-propylpyrrolidine-1-carbothioamide
CID 115601990
N-(trimethylsilylmethyl)piperidine-1-carbothioamide
CID 15305441
N-(5-oxohexyl)piperidine-1-carbothioamide
CID 88559676
N-propyl-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 115570995
N-[2-oxo-2-(propylamino)ethyl]piperidine-1-carboxamide
CID 115578708
N-butyl-4-propan-2-ylazepane-1-carbothioamide
CID 115627656
4-(2-phenylethyl)-N-propylpiperazine-1-carbothioamide
CID 2225307
N-butyl-4-tert-butylpiperazine-1-carbothioamide
CID 115588028

Frequently Asked Questions

What is the IUPAC name of N-propylazepane-1-carbothioamide?
The IUPAC name of N-propylazepane-1-carbothioamide (CID 19654131) is N-propylazepane-1-carbothioamide.
What is the SMILES notation for N-propylazepane-1-carbothioamide?
The canonical SMILES for N-propylazepane-1-carbothioamide is CCCNC(=S)N1CCCCCC1.
What is the InChIKey of N-propylazepane-1-carbothioamide?
The InChIKey is LWGHNUDBTQRKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2S/c1-2-7-11-10(13)12-8-5-3-4-6-9-12/h2-9H2,1H3,(H,11,13).
What are the key properties of N-propylazepane-1-carbothioamide?
N-propylazepane-1-carbothioamide has a molecular weight of 200.35 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-propylazepane-1-carbothioamide is sourced from PubChem (CID 19654131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).