octylcarbamothioic S-acid

C9H19NOS — CID 25085683

IUPACoctylcarbamothioic S-acid
SMILESCCCCCCCCNC(=O)S
InChIInChI=1S/C9H19NOS/c1-2-3-4-5-6-7-8-10-9(11)12/h2-8H2,1H3,(H2,10,11,12)
InChIKeyRQMISGSERXWITM-UHFFFAOYSA-N
MW189.32 g/mol
LogP2.99
Rot. Bonds7

About octylcarbamothioic S-acid

octylcarbamothioic S-acid (PubChem CID 25085683) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is octylcarbamothioic S-acid.

Molecular Properties

Compound Nameoctylcarbamothioic S-acid
PubChem CID25085683
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Nameoctylcarbamothioic S-acid
SMILESCCCCCCCCNC(=O)S
InChIInChI=1S/C9H19NOS/c1-2-3-4-5-6-7-8-10-9(11)12/h2-8H2,1H3,(H2,10,11,12)
InChIKeyRQMISGSERXWITM-UHFFFAOYSA-N
XLogP2.99
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze octylcarbamothioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-diheptyloxamide
CID 3417538
N-hexylacetamide
CID 24129
N-hexadecyl-N'-[2-[[2-(hexadecylamino)-2-oxoacetyl]amino]ethyl]oxamide
CID 154464806
N-nonadecylacetamide
CID 54574805
1-butyl-3-octylurea
CID 17269600
N-pentadecylacetamide
CID 12009452
1-propyl-3-tridecylurea
CID 10934987
N-nonylcarbamoyl chloride
CID 89287231
N-heptylcarbamoyl fluoride
CID 135303527
[2-(butylamino)-2-oxoethyl]carbamothioic S-acid
CID 130217522
ethane;methanethiol;N-nonylpropanamide
CID 177150000
N-pentylicosanamide
CID 139961886

Frequently Asked Questions

What is the IUPAC name of octylcarbamothioic S-acid?
The IUPAC name of octylcarbamothioic S-acid (CID 25085683) is octylcarbamothioic S-acid.
What is the SMILES notation for octylcarbamothioic S-acid?
The canonical SMILES for octylcarbamothioic S-acid is CCCCCCCCNC(=O)S.
What is the InChIKey of octylcarbamothioic S-acid?
The InChIKey is RQMISGSERXWITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-2-3-4-5-6-7-8-10-9(11)12/h2-8H2,1H3,(H2,10,11,12).
What are the key properties of octylcarbamothioic S-acid?
octylcarbamothioic S-acid has a molecular weight of 189.32 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octylcarbamothioic S-acid is sourced from PubChem (CID 25085683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).