(1-methylcyclohept-3-en-1-yl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate

C23H36N4OS2 — CID 142830589

IUPAC(1-methylcyclohept-3-en-1-yl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate
SMILESCN(C)C(C)(C)COc1ccc(NC(=S)/N=C(\N)SCC2(C)CC=CCCC2)cc1
InChIInChI=1S/C23H36N4OS2/c1-22(2,27(4)5)16-28-19-12-10-18(11-13-19)25-21(29)26-20(24)30-17-23(3)14-8-6-7-9-15-23/h6,8,10-13H,7,9,14-17H2,1-5H3,(H3,24,25,26,29)
InChIKeyPFSPFRKPELPQKX-UHFFFAOYSA-N
MW448.70 g/mol
LogP5.29
Rot. Bonds7

About (1-methylcyclohept-3-en-1-yl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate

(1-methylcyclohept-3-en-1-yl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate (PubChem CID 142830589) has the molecular formula C23H36N4OS2 and a molecular weight of 448.70 g/mol. Its IUPAC name is (1-methylcyclohept-3-en-1-yl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate.

Molecular Properties

Compound Name(1-methylcyclohept-3-en-1-yl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate
PubChem CID142830589
Molecular FormulaC23H36N4OS2
Molecular Weight448.70 g/mol
Exact Mass448.23
IUPAC Name(1-methylcyclohept-3-en-1-yl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate
SMILESCN(C)C(C)(C)COc1ccc(NC(=S)/N=C(\N)SCC2(C)CC=CCCC2)cc1
InChIInChI=1S/C23H36N4OS2/c1-22(2,27(4)5)16-28-19-12-10-18(11-13-19)25-21(29)26-20(24)30-17-23(3)14-8-6-7-9-15-23/h6,8,10-13H,7,9,14-17H2,1-5H3,(H3,24,25,26,29)
InChIKeyPFSPFRKPELPQKX-UHFFFAOYSA-N
XLogP5.29
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.70
LogP ≤ 55.29
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'}

Analyze (1-methylcyclohept-3-en-1-yl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]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

bromoethane;(Z)-but-2-ene;(1-methylcyclohexyl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate
CID 142830572
ethyl N'-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamothioyl]carbamimidothioate
CID 23525751
ethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate
CID 23525752
1-bicyclo[4.1.0]hept-5-enylmethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;bromoethane;(Z)-but-2-ene
CID 142830647
(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
2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone;ethane;(7-methyl-1-bicyclo[4.1.1]oct-5-enyl)methyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate
CID 142830562
tert-butyl N-[2-[4-[[(E)-[amino(cyclohexylmethylsulfanyl)methylidene]carbamothioyl]amino]phenoxy]ethyl]-N-ethylcarbamate
CID 142830504
[(3E)-3-ethylidene-2-methylheptyl] N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate
CID 142830643
[4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;phosphanylmethyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate
CID 157094533
ethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 20737708
ethyl N'-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
CID 159557133

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohept-3-en-1-yl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate?
The IUPAC name of (1-methylcyclohept-3-en-1-yl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate (CID 142830589) is (1-methylcyclohept-3-en-1-yl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate.
What is the SMILES notation for (1-methylcyclohept-3-en-1-yl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate?
The canonical SMILES for (1-methylcyclohept-3-en-1-yl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate is CN(C)C(C)(C)COc1ccc(NC(=S)/N=C(\N)SCC2(C)CC=CCCC2)cc1.
What is the InChIKey of (1-methylcyclohept-3-en-1-yl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate?
The InChIKey is PFSPFRKPELPQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4OS2/c1-22(2,27(4)5)16-28-19-12-10-18(11-13-19)25-21(29)26-20(24)30-17-23(3)14-8-6-7-9-15-23/h6,8,10-13H,7,9,14-17H2,1-5H3,(H3,24,25,26,29).
What are the key properties of (1-methylcyclohept-3-en-1-yl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate?
(1-methylcyclohept-3-en-1-yl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate has a molecular weight of 448.70 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohept-3-en-1-yl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate is sourced from PubChem (CID 142830589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).