N-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-2-oxoethyl]-2-ethoxybenzamide

C20H30N4O3S — CID 11946026

IUPACN-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-2-oxoethyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NCC(=O)NNC(=S)N[C@H]1CCC[C@@H](C)[C@@H]1C
InChIInChI=1S/C20H30N4O3S/c1-4-27-17-11-6-5-9-15(17)19(26)21-12-18(25)23-24-20(28)22-16-10-7-8-13(2)14(16)3/h5-6,9,11,13-14,16H,4,7-8,10,12H2,1-3H3,(H,21,26)(H,23,25)(H2,22,24,28)/t13-,14+,16+/m1/s1
InChIKeyCETDRFITPIALFC-YCPHGPKFSA-N
MW406.55 g/mol
LogP2.14
Rot. Bonds6

About N-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-2-oxoethyl]-2-ethoxybenzamide

N-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-2-oxoethyl]-2-ethoxybenzamide (PubChem CID 11946026) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is N-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-2-oxoethyl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-2-oxoethyl]-2-ethoxybenzamide
PubChem CID11946026
Molecular FormulaC20H30N4O3S
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC NameN-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-2-oxoethyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NCC(=O)NNC(=S)N[C@H]1CCC[C@@H](C)[C@@H]1C
InChIInChI=1S/C20H30N4O3S/c1-4-27-17-11-6-5-9-15(17)19(26)21-12-18(25)23-24-20(28)22-16-10-7-8-13(2)14(16)3/h5-6,9,11,13-14,16H,4,7-8,10,12H2,1-3H3,(H,21,26)(H,23,25)(H2,22,24,28)/t13-,14+,16+/m1/s1
InChIKeyCETDRFITPIALFC-YCPHGPKFSA-N
XLogP2.14
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-2-oxoethyl]-2-ethoxybenzamide with MolForge

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Related Compounds

[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 11916526
[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 11930702
[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 11930703
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(4-ethoxyphenoxy)acetyl]amino]thiourea
CID 11946390
1-[[2-(2-chlorophenoxy)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946461
N-[2-[2-(tert-butylcarbamothioyl)hydrazinyl]-2-oxoethyl]-2-ethoxybenzamide
CID 9425595
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea
CID 11945809
1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[3-(2-methylphenoxy)propanoylamino]thiourea
CID 11945769
N-[4-[2-(cyclopentylcarbamothioyl)hydrazinyl]-4-oxobutyl]-2-ethoxybenzamide
CID 9090176
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 11926079
N-[2-(2-benzoylhydrazinyl)-2-oxoethyl]-2-ethoxybenzamide
CID 7601514
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-phenylpropanoylamino)thiourea
CID 11946125

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-2-oxoethyl]-2-ethoxybenzamide?
The IUPAC name of N-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-2-oxoethyl]-2-ethoxybenzamide (CID 11946026) is N-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-2-oxoethyl]-2-ethoxybenzamide.
What is the SMILES notation for N-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-2-oxoethyl]-2-ethoxybenzamide?
The canonical SMILES for N-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-2-oxoethyl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)NCC(=O)NNC(=S)N[C@H]1CCC[C@@H](C)[C@@H]1C.
What is the InChIKey of N-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-2-oxoethyl]-2-ethoxybenzamide?
The InChIKey is CETDRFITPIALFC-YCPHGPKFSA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-4-27-17-11-6-5-9-15(17)19(26)21-12-18(25)23-24-20(28)22-16-10-7-8-13(2)14(16)3/h5-6,9,11,13-14,16H,4,7-8,10,12H2,1-3H3,(H,21,26)(H,23,25)(H2,22,24,28)/t13-,14+,16+/m1/s1.
What are the key properties of N-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-2-oxoethyl]-2-ethoxybenzamide?
N-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-2-oxoethyl]-2-ethoxybenzamide has a molecular weight of 406.55 g/mol, XLogP of 2.14, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-2-oxoethyl]-2-ethoxybenzamide is sourced from PubChem (CID 11946026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).