[(3E)-3-ethylidene-2-methylheptyl] N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate

C24H38N4OS2 — CID 142830643

IUPAC[(3E)-3-ethylidene-2-methylheptyl] N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate
SMILESC/C=C(\CCCC)C(C)CS/C(N)=N/C(=S)Nc1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C24H38N4OS2/c1-4-6-9-20(5-2)19(3)18-31-23(25)27-24(30)26-21-10-12-22(13-11-21)29-17-16-28-14-7-8-15-28/h5,10-13,19H,4,6-9,14-18H2,1-3H3,(H3,25,26,27,30)/b20-5+
InChIKeyLMBCPJSIPIBSBS-DENHBWNVSA-N
MW462.73 g/mol
LogP5.68
Rot. Bonds11

About [(3E)-3-ethylidene-2-methylheptyl] N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate

[(3E)-3-ethylidene-2-methylheptyl] N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate (PubChem CID 142830643) has the molecular formula C24H38N4OS2 and a molecular weight of 462.73 g/mol. Its IUPAC name is [(3E)-3-ethylidene-2-methylheptyl] N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate.

Molecular Properties

Compound Name[(3E)-3-ethylidene-2-methylheptyl] N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate
PubChem CID142830643
Molecular FormulaC24H38N4OS2
Molecular Weight462.73 g/mol
Exact Mass462.25
IUPAC Name[(3E)-3-ethylidene-2-methylheptyl] N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate
SMILESC/C=C(\CCCC)C(C)CS/C(N)=N/C(=S)Nc1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C24H38N4OS2/c1-4-6-9-20(5-2)19(3)18-31-23(25)27-24(30)26-21-10-12-22(13-11-21)29-17-16-28-14-7-8-15-28/h5,10-13,19H,4,6-9,14-18H2,1-3H3,(H3,25,26,27,30)/b20-5+
InChIKeyLMBCPJSIPIBSBS-DENHBWNVSA-N
XLogP5.68
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.73
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-prop-2-enylcyclohexyl)methyl N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate
CID 142830456
(2-ethyl-2-methylhexyl) N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate
CID 142830477
decyl N-[4-(2-piperidin-1-ylethoxy)phenyl]carbamate;hydrochloride
CID 24836575
ethyl N'-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamothioyl]carbamimidothioate
CID 23525751
(2S)-2-ethoxy-2-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]heptanamide
CID 100728392
(2R)-2-methoxy-2-methyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]heptanamide
CID 100701698
(2S)-N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-methyl-2-propoxyhexanamide
CID 100741799
(2R)-2-ethoxy-2-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]heptanamide
CID 100728383
ethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate
CID 23525752
2,4-dimethyl-2-propoxy-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pentanamide
CID 133247011
ethyl N-[4-(2-piperidin-1-ylethoxy)phenyl]carbamate;hydrochloride
CID 24836577
(2S)-2-methoxy-2-methyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]pentanamide
CID 100697324

Frequently Asked Questions

What is the IUPAC name of [(3E)-3-ethylidene-2-methylheptyl] N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate?
The IUPAC name of [(3E)-3-ethylidene-2-methylheptyl] N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate (CID 142830643) is [(3E)-3-ethylidene-2-methylheptyl] N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate.
What is the SMILES notation for [(3E)-3-ethylidene-2-methylheptyl] N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate?
The canonical SMILES for [(3E)-3-ethylidene-2-methylheptyl] N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate is C/C=C(\CCCC)C(C)CS/C(N)=N/C(=S)Nc1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of [(3E)-3-ethylidene-2-methylheptyl] N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate?
The InChIKey is LMBCPJSIPIBSBS-DENHBWNVSA-N. The full InChI is InChI=1S/C24H38N4OS2/c1-4-6-9-20(5-2)19(3)18-31-23(25)27-24(30)26-21-10-12-22(13-11-21)29-17-16-28-14-7-8-15-28/h5,10-13,19H,4,6-9,14-18H2,1-3H3,(H3,25,26,27,30)/b20-5+.
What are the key properties of [(3E)-3-ethylidene-2-methylheptyl] N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate?
[(3E)-3-ethylidene-2-methylheptyl] N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate has a molecular weight of 462.73 g/mol, XLogP of 5.68, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-ethylidene-2-methylheptyl] N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate is sourced from PubChem (CID 142830643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).