dibutylcarbamodithioic acid

C9H19NS2 — CID 8685

IUPACdibutylcarbamodithioic acid
SMILESCCCCN(CCCC)C(=S)S
InChIInChI=1S/C9H19NS2/c1-3-5-7-10(9(11)12)8-6-4-2/h3-8H2,1-2H3,(H,11,12)
InChIKeySZRLKIKBPASKQH-UHFFFAOYSA-N
MW205.39 g/mol
LogP3.10
Rot. Bonds6

About dibutylcarbamodithioic acid

dibutylcarbamodithioic acid (PubChem CID 8685) has the molecular formula C9H19NS2 and a molecular weight of 205.39 g/mol. Its IUPAC name is dibutylcarbamodithioic acid.

Molecular Properties

Compound Namedibutylcarbamodithioic acid
PubChem CID8685
Molecular FormulaC9H19NS2
Molecular Weight205.39 g/mol
Exact Mass205.10
IUPAC Namedibutylcarbamodithioic acid
SMILESCCCCN(CCCC)C(=S)S
InChIInChI=1S/C9H19NS2/c1-3-5-7-10(9(11)12)8-6-4-2/h3-8H2,1-2H3,(H,11,12)
InChIKeySZRLKIKBPASKQH-UHFFFAOYSA-N
XLogP3.10
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze dibutylcarbamodithioic 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

Sodium dibutyldithiocarbamate
CID 546717
Tetrapropylthiuram disulfide
CID 17368
Butyl(ethyl)carbamodithioic acid
CID 70696148
Di-n-propyldithiocarbamate
CID 65312
Stannane, ((dibutyldithiocarbamoyl)oxy)tributyl-
CID 3050818
Potassium dibutyldithiocarbamate
CID 23667650
Carbamodithioic acid, N,N-diethyl-, compd. with N,N-diethylethanamine (1:1)
CID 168957
Carbamodithioic acid, N,N-dimethyl-, compd. with N,N-diethylethanamine (1:1)
CID 171698
Di-(isobutyl)dithiocarbamic acid
CID 75204
N,N-dibutylmethanethioamide
CID 350618
[ethyl(propyl)carbamothioyl]sulfanyl N-ethyl-N-propylcarbamodithioate
CID 152932968
Carbamodithioic acid, dipentyl-
CID 84875

Frequently Asked Questions

What is the IUPAC name of dibutylcarbamodithioic acid?
The IUPAC name of dibutylcarbamodithioic acid (CID 8685) is dibutylcarbamodithioic acid.
What is the SMILES notation for dibutylcarbamodithioic acid?
The canonical SMILES for dibutylcarbamodithioic acid is CCCCN(CCCC)C(=S)S.
What is the InChIKey of dibutylcarbamodithioic acid?
The InChIKey is SZRLKIKBPASKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS2/c1-3-5-7-10(9(11)12)8-6-4-2/h3-8H2,1-2H3,(H,11,12).
What are the key properties of dibutylcarbamodithioic acid?
dibutylcarbamodithioic acid has a molecular weight of 205.39 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dibutylcarbamodithioic acid is sourced from PubChem (CID 8685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).