(5-methyl-2-propan-2-ylcyclohexyl) 2-[2-[(ethylcarbamothioylamino)carbamoyl]phenyl]sulfanylacetate

C22H33N3O3S2 — CID 4683733

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-[2-[(ethylcarbamothioylamino)carbamoyl]phenyl]sulfanylacetate
SMILESCCNC(=S)NNC(=O)c1ccccc1SCC(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C22H33N3O3S2/c1-5-23-22(29)25-24-21(27)17-8-6-7-9-19(17)30-13-20(26)28-18-12-15(4)10-11-16(18)14(2)3/h6-9,14-16,18H,5,10-13H2,1-4H3,(H,24,27)(H2,23,25,29)
InChIKeyUYEDDAYMPPWDDZ-UHFFFAOYSA-N
MW451.66 g/mol
LogP3.91
Rot. Bonds7

About (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-[(ethylcarbamothioylamino)carbamoyl]phenyl]sulfanylacetate

(5-methyl-2-propan-2-ylcyclohexyl) 2-[2-[(ethylcarbamothioylamino)carbamoyl]phenyl]sulfanylacetate (PubChem CID 4683733) has the molecular formula C22H33N3O3S2 and a molecular weight of 451.66 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-[(ethylcarbamothioylamino)carbamoyl]phenyl]sulfanylacetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[2-[(ethylcarbamothioylamino)carbamoyl]phenyl]sulfanylacetate
PubChem CID4683733
Molecular FormulaC22H33N3O3S2
Molecular Weight451.66 g/mol
Exact Mass451.20
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[2-[(ethylcarbamothioylamino)carbamoyl]phenyl]sulfanylacetate
SMILESCCNC(=S)NNC(=O)c1ccccc1SCC(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C22H33N3O3S2/c1-5-23-22(29)25-24-21(27)17-8-6-7-9-19(17)30-13-20(26)28-18-12-15(4)10-11-16(18)14(2)3/h6-9,14-16,18H,5,10-13H2,1-4H3,(H,24,27)(H2,23,25,29)
InChIKeyUYEDDAYMPPWDDZ-UHFFFAOYSA-N
XLogP3.91
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.66
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]sulfanylacetate
CID 95343313
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl]sulfanylacetate
CID 51872996
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
CID 25390571
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate
CID 101139746
N-ethyl-2-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]benzamide
CID 166206981
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate
CID 6541184
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-ethylcarbamate
CID 92975131
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 7374375
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 684889
(5-methyl-2-propan-2-ylcyclohexyl) 2-[[(1S)-1-phenylethyl]amino]acetate
CID 70259462
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-[(ethylcarbamothioylamino)carbamoyl]phenyl]sulfanylacetate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-[(ethylcarbamothioylamino)carbamoyl]phenyl]sulfanylacetate (CID 4683733) is (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-[(ethylcarbamothioylamino)carbamoyl]phenyl]sulfanylacetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-[(ethylcarbamothioylamino)carbamoyl]phenyl]sulfanylacetate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-[(ethylcarbamothioylamino)carbamoyl]phenyl]sulfanylacetate is CCNC(=S)NNC(=O)c1ccccc1SCC(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-[(ethylcarbamothioylamino)carbamoyl]phenyl]sulfanylacetate?
The InChIKey is UYEDDAYMPPWDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S2/c1-5-23-22(29)25-24-21(27)17-8-6-7-9-19(17)30-13-20(26)28-18-12-15(4)10-11-16(18)14(2)3/h6-9,14-16,18H,5,10-13H2,1-4H3,(H,24,27)(H2,23,25,29).
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-[(ethylcarbamothioylamino)carbamoyl]phenyl]sulfanylacetate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-[2-[(ethylcarbamothioylamino)carbamoyl]phenyl]sulfanylacetate has a molecular weight of 451.66 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-[(ethylcarbamothioylamino)carbamoyl]phenyl]sulfanylacetate is sourced from PubChem (CID 4683733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).