butyl-[7-[butyl(dithiocarboxy)amino]naphthalen-2-yl]carbamodithioic acid

C20H26N2S4 — CID 122230891

IUPACbutyl-[7-[butyl(dithiocarboxy)amino]naphthalen-2-yl]carbamodithioic acid
SMILESCCCCN(C(=S)S)c1ccc2ccc(N(CCCC)C(=S)S)cc2c1
InChIInChI=1S/C20H26N2S4/c1-3-5-11-21(19(23)24)17-9-7-15-8-10-18(14-16(15)13-17)22(20(25)26)12-6-4-2/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyATCXGLVTFFCKMD-UHFFFAOYSA-N
MW422.71 g/mol
LogP6.48
Rot. Bonds8

About butyl-[7-[butyl(dithiocarboxy)amino]naphthalen-2-yl]carbamodithioic acid

butyl-[7-[butyl(dithiocarboxy)amino]naphthalen-2-yl]carbamodithioic acid (PubChem CID 122230891) has the molecular formula C20H26N2S4 and a molecular weight of 422.71 g/mol. Its IUPAC name is butyl-[7-[butyl(dithiocarboxy)amino]naphthalen-2-yl]carbamodithioic acid.

Molecular Properties

Compound Namebutyl-[7-[butyl(dithiocarboxy)amino]naphthalen-2-yl]carbamodithioic acid
PubChem CID122230891
Molecular FormulaC20H26N2S4
Molecular Weight422.71 g/mol
Exact Mass422.10
IUPAC Namebutyl-[7-[butyl(dithiocarboxy)amino]naphthalen-2-yl]carbamodithioic acid
SMILESCCCCN(C(=S)S)c1ccc2ccc(N(CCCC)C(=S)S)cc2c1
InChIInChI=1S/C20H26N2S4/c1-3-5-11-21(19(23)24)17-9-7-15-8-10-18(14-16(15)13-17)22(20(25)26)12-6-4-2/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyATCXGLVTFFCKMD-UHFFFAOYSA-N
XLogP6.48
TPSA6.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.71
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butyl-[7-[butyl(dithiocarboxy)amino]naphthalen-2-yl]carbamodithioic 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

(3,4-dichlorophenyl)-propylcarbamodithioic acid
CID 172922141
butyl-(6-pyrimidin-2-ylnaphthalen-2-yl)carbamic acid
CID 66908874
1-N,4-N-dibutyl-1-N,4-N-dimethylbenzene-1,4-diamine
CID 18699513
ethyl-(4-methylphenyl)carbamodithioic acid
CID 154283267
N-butyl-N-methylnaphthalen-2-amine;ethane;propanal
CID 142122324
1-butyl-1-(4-ethylphenyl)urea
CID 45095409
O-ethyl N-butyl-N-phenylcarbamothioate
CID 154107211
1,3-dibutyl-1-[4-[butyl-[butyl-[4-(hydroxymethyl)phenyl]carbamoyl]amino]phenyl]-3-[4-(hydroxymethyl)phenyl]urea
CID 129120352
butyl(pentyl)carbamodithioic acid;copper
CID 174686574
benzene;N-octyl-N-phenylnaphthalen-2-amine
CID 174859594
N,N-dibutylnaphthalene-2-carboxamide
CID 154151885
ethyl N-butyl-N-[3-[butyl(ethoxycarbonyl)amino]-4-methylphenyl]carbamate
CID 66871570

Frequently Asked Questions

What is the IUPAC name of butyl-[7-[butyl(dithiocarboxy)amino]naphthalen-2-yl]carbamodithioic acid?
The IUPAC name of butyl-[7-[butyl(dithiocarboxy)amino]naphthalen-2-yl]carbamodithioic acid (CID 122230891) is butyl-[7-[butyl(dithiocarboxy)amino]naphthalen-2-yl]carbamodithioic acid.
What is the SMILES notation for butyl-[7-[butyl(dithiocarboxy)amino]naphthalen-2-yl]carbamodithioic acid?
The canonical SMILES for butyl-[7-[butyl(dithiocarboxy)amino]naphthalen-2-yl]carbamodithioic acid is CCCCN(C(=S)S)c1ccc2ccc(N(CCCC)C(=S)S)cc2c1.
What is the InChIKey of butyl-[7-[butyl(dithiocarboxy)amino]naphthalen-2-yl]carbamodithioic acid?
The InChIKey is ATCXGLVTFFCKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2S4/c1-3-5-11-21(19(23)24)17-9-7-15-8-10-18(14-16(15)13-17)22(20(25)26)12-6-4-2/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of butyl-[7-[butyl(dithiocarboxy)amino]naphthalen-2-yl]carbamodithioic acid?
butyl-[7-[butyl(dithiocarboxy)amino]naphthalen-2-yl]carbamodithioic acid has a molecular weight of 422.71 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[7-[butyl(dithiocarboxy)amino]naphthalen-2-yl]carbamodithioic acid is sourced from PubChem (CID 122230891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).