(1-prop-2-enylcyclohexyl)methyl N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate

C24H36N4OS2 — CID 142830456

IUPAC(1-prop-2-enylcyclohexyl)methyl N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate
SMILESC=CCC1(CS/C(N)=N/C(=S)Nc2ccc(OCCN3CCCC3)cc2)CCCCC1
InChIInChI=1S/C24H36N4OS2/c1-2-12-24(13-4-3-5-14-24)19-31-22(25)27-23(30)26-20-8-10-21(11-9-20)29-18-17-28-15-6-7-16-28/h2,8-11H,1,3-7,12-19H2,(H3,25,26,27,30)
InChIKeyOTIMQXFXGZCNKK-UHFFFAOYSA-N
MW460.71 g/mol
LogP5.43
Rot. Bonds9

About (1-prop-2-enylcyclohexyl)methyl N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate

(1-prop-2-enylcyclohexyl)methyl N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate (PubChem CID 142830456) has the molecular formula C24H36N4OS2 and a molecular weight of 460.71 g/mol. Its IUPAC name is (1-prop-2-enylcyclohexyl)methyl N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate.

Molecular Properties

Compound Name(1-prop-2-enylcyclohexyl)methyl N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate
PubChem CID142830456
Molecular FormulaC24H36N4OS2
Molecular Weight460.71 g/mol
Exact Mass460.23
IUPAC Name(1-prop-2-enylcyclohexyl)methyl N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate
SMILESC=CCC1(CS/C(N)=N/C(=S)Nc2ccc(OCCN3CCCC3)cc2)CCCCC1
InChIInChI=1S/C24H36N4OS2/c1-2-12-24(13-4-3-5-14-24)19-31-22(25)27-23(30)26-20-8-10-21(11-9-20)29-18-17-28-15-6-7-16-28/h2,8-11H,1,3-7,12-19H2,(H3,25,26,27,30)
InChIKeyOTIMQXFXGZCNKK-UHFFFAOYSA-N
XLogP5.43
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.71
LogP ≤ 55.43
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

[(3E)-3-ethylidene-2-methylheptyl] N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate
CID 142830643
1-methoxy-N-[4-(2-piperidin-1-ylethoxy)phenyl]cyclopentane-1-carboxamide
CID 100702903
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2,2,2-trichloroacetamide
CID 100689409
ethyl N'-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamothioyl]carbamimidothioate
CID 23525751
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide
CID 100669515
ethyl N-[4-(2-piperidin-1-ylethoxy)phenyl]carbamate;hydrochloride
CID 24836577
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-(2-chlorophenyl)cyclopentane-1-carboxamide
CID 100666686
2-[[4-[2-(azepan-1-yl)ethoxy]phenyl]hydrazinylidene]propanedinitrile
CID 169338348
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide
CID 100673262
4-[[[4-(2-piperidin-1-ylethoxy)phenyl]carbamoylamino]methyl]benzoic acid
CID 122087184
4-[2-(azepan-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 61301567
N-[(methylideneamino)methyl]-4-(2-pyrrolidin-1-ylethoxy)aniline
CID 167055048

Frequently Asked Questions

What is the IUPAC name of (1-prop-2-enylcyclohexyl)methyl N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate?
The IUPAC name of (1-prop-2-enylcyclohexyl)methyl N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate (CID 142830456) is (1-prop-2-enylcyclohexyl)methyl N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate.
What is the SMILES notation for (1-prop-2-enylcyclohexyl)methyl N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate?
The canonical SMILES for (1-prop-2-enylcyclohexyl)methyl N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate is C=CCC1(CS/C(N)=N/C(=S)Nc2ccc(OCCN3CCCC3)cc2)CCCCC1.
What is the InChIKey of (1-prop-2-enylcyclohexyl)methyl N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate?
The InChIKey is OTIMQXFXGZCNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4OS2/c1-2-12-24(13-4-3-5-14-24)19-31-22(25)27-23(30)26-20-8-10-21(11-9-20)29-18-17-28-15-6-7-16-28/h2,8-11H,1,3-7,12-19H2,(H3,25,26,27,30).
What are the key properties of (1-prop-2-enylcyclohexyl)methyl N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate?
(1-prop-2-enylcyclohexyl)methyl N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate has a molecular weight of 460.71 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-prop-2-enylcyclohexyl)methyl N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate is sourced from PubChem (CID 142830456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).