bis[butyl(butylsulfanylcarbothioyl)amino] butanedioate

C22H40N2O4S4 — CID 174885244

IUPACbis[butyl(butylsulfanylcarbothioyl)amino] butanedioate
SMILESCCCCSC(=S)N(CCCC)OC(=O)CCC(=O)ON(CCCC)C(=S)SCCCC
InChIInChI=1S/C22H40N2O4S4/c1-5-9-15-23(21(29)31-17-11-7-3)27-19(25)13-14-20(26)28-24(16-10-6-2)22(30)32-18-12-8-4/h5-18H2,1-4H3
InChIKeyHEVCOTMMVSHTTA-UHFFFAOYSA-N
MW524.84 g/mol
LogP6.52
Rot. Bonds15

About bis[butyl(butylsulfanylcarbothioyl)amino] butanedioate

bis[butyl(butylsulfanylcarbothioyl)amino] butanedioate (PubChem CID 174885244) has the molecular formula C22H40N2O4S4 and a molecular weight of 524.84 g/mol. Its IUPAC name is bis[butyl(butylsulfanylcarbothioyl)amino] butanedioate.

Molecular Properties

Compound Namebis[butyl(butylsulfanylcarbothioyl)amino] butanedioate
PubChem CID174885244
Molecular FormulaC22H40N2O4S4
Molecular Weight524.84 g/mol
Exact Mass524.19
IUPAC Namebis[butyl(butylsulfanylcarbothioyl)amino] butanedioate
SMILESCCCCSC(=S)N(CCCC)OC(=O)CCC(=O)ON(CCCC)C(=S)SCCCC
InChIInChI=1S/C22H40N2O4S4/c1-5-9-15-23(21(29)31-17-11-7-3)27-19(25)13-14-20(26)28-24(16-10-6-2)22(30)32-18-12-8-4/h5-18H2,1-4H3
InChIKeyHEVCOTMMVSHTTA-UHFFFAOYSA-N
XLogP6.52
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.84
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze bis[butyl(butylsulfanylcarbothioyl)amino] butanedioate 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

butyl(dodecanoyloxy)carbamic acid
CID 54414484
[butanoyl(butyl)amino] propanoate
CID 156703523
butyl N-butyl-N-(2-hydroxypropyl)carbamodithioate
CID 174602616
O-(diethylamino) butylsulfanylmethanethioate
CID 175259074
3-[acetyl(butyl)carbamothioyl]sulfanylpropanoic acid
CID 119093220
pentyl N,N-dimethylcarbamodithioate
CID 174553292
dimethylamino pentadecanoate
CID 57147620
butylsulfanyl(propylsulfanyl)methanone
CID 101135926
S-butyl nonanethioate
CID 10421399
methyl butylsulfanylformate
CID 18471928
(dibutylamino) propanoate
CID 154448533
CID 159121999
CID 159121999

Frequently Asked Questions

What is the IUPAC name of bis[butyl(butylsulfanylcarbothioyl)amino] butanedioate?
The IUPAC name of bis[butyl(butylsulfanylcarbothioyl)amino] butanedioate (CID 174885244) is bis[butyl(butylsulfanylcarbothioyl)amino] butanedioate.
What is the SMILES notation for bis[butyl(butylsulfanylcarbothioyl)amino] butanedioate?
The canonical SMILES for bis[butyl(butylsulfanylcarbothioyl)amino] butanedioate is CCCCSC(=S)N(CCCC)OC(=O)CCC(=O)ON(CCCC)C(=S)SCCCC.
What is the InChIKey of bis[butyl(butylsulfanylcarbothioyl)amino] butanedioate?
The InChIKey is HEVCOTMMVSHTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O4S4/c1-5-9-15-23(21(29)31-17-11-7-3)27-19(25)13-14-20(26)28-24(16-10-6-2)22(30)32-18-12-8-4/h5-18H2,1-4H3.
What are the key properties of bis[butyl(butylsulfanylcarbothioyl)amino] butanedioate?
bis[butyl(butylsulfanylcarbothioyl)amino] butanedioate has a molecular weight of 524.84 g/mol, XLogP of 6.52, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[butyl(butylsulfanylcarbothioyl)amino] butanedioate is sourced from PubChem (CID 174885244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).