ethyl N,N'-diheptyl-N-(octadecylcarbamoyl)carbamimidothioate

C36H73N3OS — CID 13083498

IUPACethyl N,N'-diheptyl-N-(octadecylcarbamoyl)carbamimidothioate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)N(CCCCCCC)/C(=N/CCCCCCC)SCC
InChIInChI=1S/C36H73N3OS/c1-5-9-12-15-16-17-18-19-20-21-22-23-24-25-27-29-32-37-35(40)39(34-31-28-14-11-7-3)36(41-8-4)38-33-30-26-13-10-6-2/h5-34H2,1-4H3,(H,37,40)/b38-36-
InChIKeyFVIIDAMFJANWNK-WASYMBJWSA-N
MW596.07 g/mol
LogP12.31
Rot. Bonds30

About ethyl N,N'-diheptyl-N-(octadecylcarbamoyl)carbamimidothioate

ethyl N,N'-diheptyl-N-(octadecylcarbamoyl)carbamimidothioate (PubChem CID 13083498) has the molecular formula C36H73N3OS and a molecular weight of 596.07 g/mol. Its IUPAC name is ethyl N,N'-diheptyl-N-(octadecylcarbamoyl)carbamimidothioate.

Molecular Properties

Compound Nameethyl N,N'-diheptyl-N-(octadecylcarbamoyl)carbamimidothioate
PubChem CID13083498
Molecular FormulaC36H73N3OS
Molecular Weight596.07 g/mol
Exact Mass595.55
IUPAC Nameethyl N,N'-diheptyl-N-(octadecylcarbamoyl)carbamimidothioate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)N(CCCCCCC)/C(=N/CCCCCCC)SCC
InChIInChI=1S/C36H73N3OS/c1-5-9-12-15-16-17-18-19-20-21-22-23-24-25-27-29-32-37-35(40)39(34-31-28-14-11-7-3)36(41-8-4)38-33-30-26-13-10-6-2/h5-34H2,1-4H3,(H,37,40)/b38-36-
InChIKeyFVIIDAMFJANWNK-WASYMBJWSA-N
XLogP12.31
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.07
LogP ≤ 512.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl N,N'-diheptyl-N-(octadecylcarbamoyl)carbamimidothioate 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

1,3-diheptyl-1-(hexylcarbamoyl)urea
CID 89190547
N-dodecyl-N-(dodecylcarbamoyl)henicosanamide
CID 54179843
1-(heptylcarbamoyl)-1-hexyl-3-(7-methyloctyl)urea
CID 123349591
propyl N,N'-diheptyl-N-(phenylcarbamoyl)carbamimidothioate
CID 13083480
1,1,3-tri(undecyl)urea
CID 168918847
1,3-dibutyl-1-(butylcarbamoyl)urea
CID 101342122
methane;1,1,3-trioctylurea
CID 163789497
4-[6-[bis(heptylcarbamoyl)amino]hexylcarbamoyloxy]butyl N-[6-[bis(heptylcarbamoyl)amino]hexyl]carbamate
CID 20789752
1,3-bis(6-isocyanatohexyl)-1-(1-isocyanatohexylcarbamoyl)urea
CID 91004172
1,2,3-trihexylguanidine
CID 173050322
methyl N,N'-dipentylcarbamimidothioate
CID 88829700
3-hexadecyl-1-(2-hydroxyethyl)-1-octadecylurea
CID 88673978

Frequently Asked Questions

What is the IUPAC name of ethyl N,N'-diheptyl-N-(octadecylcarbamoyl)carbamimidothioate?
The IUPAC name of ethyl N,N'-diheptyl-N-(octadecylcarbamoyl)carbamimidothioate (CID 13083498) is ethyl N,N'-diheptyl-N-(octadecylcarbamoyl)carbamimidothioate.
What is the SMILES notation for ethyl N,N'-diheptyl-N-(octadecylcarbamoyl)carbamimidothioate?
The canonical SMILES for ethyl N,N'-diheptyl-N-(octadecylcarbamoyl)carbamimidothioate is CCCCCCCCCCCCCCCCCCNC(=O)N(CCCCCCC)/C(=N/CCCCCCC)SCC.
What is the InChIKey of ethyl N,N'-diheptyl-N-(octadecylcarbamoyl)carbamimidothioate?
The InChIKey is FVIIDAMFJANWNK-WASYMBJWSA-N. The full InChI is InChI=1S/C36H73N3OS/c1-5-9-12-15-16-17-18-19-20-21-22-23-24-25-27-29-32-37-35(40)39(34-31-28-14-11-7-3)36(41-8-4)38-33-30-26-13-10-6-2/h5-34H2,1-4H3,(H,37,40)/b38-36-.
What are the key properties of ethyl N,N'-diheptyl-N-(octadecylcarbamoyl)carbamimidothioate?
ethyl N,N'-diheptyl-N-(octadecylcarbamoyl)carbamimidothioate has a molecular weight of 596.07 g/mol, XLogP of 12.31, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N,N'-diheptyl-N-(octadecylcarbamoyl)carbamimidothioate is sourced from PubChem (CID 13083498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).