octylcarbamothioylazanium bromide

C9H21BrN2S — CID 172750570

IUPACoctylcarbamothioylazanium bromide
SMILESCCCCCCCCNC([NH3+])=S.[Br-]
InChIInChI=1S/C9H20N2S.BrH/c1-2-3-4-5-6-7-8-11-9(10)12;/h2-8H2,1H3,(H3,10,11,12);1H
InChIKeyKHWVJTIDASJUDB-UHFFFAOYSA-N
MW269.25 g/mol
LogP-1.53
Rot. Bonds7

About octylcarbamothioylazanium bromide

octylcarbamothioylazanium bromide (PubChem CID 172750570) has the molecular formula C9H21BrN2S and a molecular weight of 269.25 g/mol. Its IUPAC name is octylcarbamothioylazanium bromide.

Molecular Properties

Compound Nameoctylcarbamothioylazanium bromide
PubChem CID172750570
Molecular FormulaC9H21BrN2S
Molecular Weight269.25 g/mol
Exact Mass268.06
IUPAC Nameoctylcarbamothioylazanium bromide
SMILESCCCCCCCCNC([NH3+])=S.[Br-]
InChIInChI=1S/C9H20N2S.BrH/c1-2-3-4-5-6-7-8-11-9(10)12;/h2-8H2,1H3,(H3,10,11,12);1H
InChIKeyKHWVJTIDASJUDB-UHFFFAOYSA-N
XLogP-1.53
TPSA39.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 5-1.53
H-Bond Donors ≤ 52
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

1-butyl-3-heptylthiourea
CID 19650868
1-hexyl-3-(hexylcarbamothioylamino)thiourea
CID 71356977
N,N'-didodecylheptanedithioamide
CID 23451988
pentylurea;hydrate
CID 172845599
1-dodecyl-3-methylthiourea
CID 5151745
O-methyl N-octadecylcarbamothioate
CID 3568843
tetrakis(N-hexylcarbamodithioate);molybdenum(4+)
CID 157134437
1-decyl-3-(2-hydroxyethyl)thiourea
CID 3473158
1-amino-3-decylthiourea
CID 4614128
N-butylheptanethioamide
CID 88529052
pentylthiourea;hydrochloride
CID 87769181
1,1,3-trihexylthiourea
CID 19875506

Frequently Asked Questions

What is the IUPAC name of octylcarbamothioylazanium bromide?
The IUPAC name of octylcarbamothioylazanium bromide (CID 172750570) is octylcarbamothioylazanium bromide.
What is the SMILES notation for octylcarbamothioylazanium bromide?
The canonical SMILES for octylcarbamothioylazanium bromide is CCCCCCCCNC([NH3+])=S.[Br-].
What is the InChIKey of octylcarbamothioylazanium bromide?
The InChIKey is KHWVJTIDASJUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S.BrH/c1-2-3-4-5-6-7-8-11-9(10)12;/h2-8H2,1H3,(H3,10,11,12);1H.
What are the key properties of octylcarbamothioylazanium bromide?
octylcarbamothioylazanium bromide has a molecular weight of 269.25 g/mol, XLogP of -1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octylcarbamothioylazanium bromide is sourced from PubChem (CID 172750570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).