tetradecyl 2-[bis(2-cyanoethyl)carbamothioylsulfanyl]acetate

C23H39N3O2S2 — CID 4228684

IUPACtetradecyl 2-[bis(2-cyanoethyl)carbamothioylsulfanyl]acetate
SMILESCCCCCCCCCCCCCCOC(=O)CSC(=S)N(CCC#N)CCC#N
InChIInChI=1S/C23H39N3O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-28-22(27)21-30-23(29)26(18-14-16-24)19-15-17-25/h2-15,18-21H2,1H3
InChIKeyCMAPAEMQYYQVOZ-UHFFFAOYSA-N
MW453.72 g/mol
LogP6.38
Rot. Bonds19

About tetradecyl 2-[bis(2-cyanoethyl)carbamothioylsulfanyl]acetate

tetradecyl 2-[bis(2-cyanoethyl)carbamothioylsulfanyl]acetate (PubChem CID 4228684) has the molecular formula C23H39N3O2S2 and a molecular weight of 453.72 g/mol. Its IUPAC name is tetradecyl 2-[bis(2-cyanoethyl)carbamothioylsulfanyl]acetate.

Molecular Properties

Compound Nametetradecyl 2-[bis(2-cyanoethyl)carbamothioylsulfanyl]acetate
PubChem CID4228684
Molecular FormulaC23H39N3O2S2
Molecular Weight453.72 g/mol
Exact Mass453.25
IUPAC Nametetradecyl 2-[bis(2-cyanoethyl)carbamothioylsulfanyl]acetate
SMILESCCCCCCCCCCCCCCOC(=O)CSC(=S)N(CCC#N)CCC#N
InChIInChI=1S/C23H39N3O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-28-22(27)21-30-23(29)26(18-14-16-24)19-15-17-25/h2-15,18-21H2,1H3
InChIKeyCMAPAEMQYYQVOZ-UHFFFAOYSA-N
XLogP6.38
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.72
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

heptyl N,N-bis(2-cyanoethyl)carbamodithioate
CID 5228200
tridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate
CID 134207809
butyl 2-(cyanomethylsulfanyl)acetate
CID 82531846
2-cyanoethyl dodecyl carbonate
CID 155213216
3-cyanopropyl nonyl carbonate
CID 155213062
N-(2-cyanoethyl)-N-(2-methoxyethyl)nonanamide
CID 63237477
N-(2-cyanoethyl)-N-ethylheptanamide
CID 115610951
octyl N,N-di(nonyl)carbamate
CID 168918776
octyl N,N-di(undecyl)carbamate
CID 168918683
2-(2-oxo-2-tetradecoxyethyl)sulfanylacetic acid
CID 142736285
CID 5483976
CID 5483976
4-dodecylsulfanylcarbothioylsulfanylbutyl propanoate
CID 141375827

Frequently Asked Questions

What is the IUPAC name of tetradecyl 2-[bis(2-cyanoethyl)carbamothioylsulfanyl]acetate?
The IUPAC name of tetradecyl 2-[bis(2-cyanoethyl)carbamothioylsulfanyl]acetate (CID 4228684) is tetradecyl 2-[bis(2-cyanoethyl)carbamothioylsulfanyl]acetate.
What is the SMILES notation for tetradecyl 2-[bis(2-cyanoethyl)carbamothioylsulfanyl]acetate?
The canonical SMILES for tetradecyl 2-[bis(2-cyanoethyl)carbamothioylsulfanyl]acetate is CCCCCCCCCCCCCCOC(=O)CSC(=S)N(CCC#N)CCC#N.
What is the InChIKey of tetradecyl 2-[bis(2-cyanoethyl)carbamothioylsulfanyl]acetate?
The InChIKey is CMAPAEMQYYQVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-28-22(27)21-30-23(29)26(18-14-16-24)19-15-17-25/h2-15,18-21H2,1H3.
What are the key properties of tetradecyl 2-[bis(2-cyanoethyl)carbamothioylsulfanyl]acetate?
tetradecyl 2-[bis(2-cyanoethyl)carbamothioylsulfanyl]acetate has a molecular weight of 453.72 g/mol, XLogP of 6.38, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 2-[bis(2-cyanoethyl)carbamothioylsulfanyl]acetate is sourced from PubChem (CID 4228684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).