N-[(2S)-1-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

C22H34N4O2S — CID 11937143

IUPACN-[(2S)-1-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N[C@H](C(=O)NNC(=S)N[C@H]1CCC[C@@H](C)[C@@H]1C)C(C)C
InChIInChI=1S/C22H34N4O2S/c1-13(2)19(24-20(27)17-11-7-6-9-15(17)4)21(28)25-26-22(29)23-18-12-8-10-14(3)16(18)5/h6-7,9,11,13-14,16,18-19H,8,10,12H2,1-5H3,(H,24,27)(H,25,28)(H2,23,26,29)/t14-,16+,18+,19+/m1/s1
InChIKeyJXYVHGGOOTVBNC-XIVBQZFQSA-N
MW418.61 g/mol
LogP3.07
Rot. Bonds5

About N-[(2S)-1-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

N-[(2S)-1-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (PubChem CID 11937143) has the molecular formula C22H34N4O2S and a molecular weight of 418.61 g/mol. Its IUPAC name is N-[(2S)-1-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
PubChem CID11937143
Molecular FormulaC22H34N4O2S
Molecular Weight418.61 g/mol
Exact Mass418.24
IUPAC NameN-[(2S)-1-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N[C@H](C(=O)NNC(=S)N[C@H]1CCC[C@@H](C)[C@@H]1C)C(C)C
InChIInChI=1S/C22H34N4O2S/c1-13(2)19(24-20(27)17-11-7-6-9-15(17)4)21(28)25-26-22(29)23-18-12-8-10-14(3)16(18)5/h6-7,9,11,13-14,16,18-19H,8,10,12H2,1-5H3,(H,24,27)(H,25,28)(H2,23,26,29)/t14-,16+,18+,19+/m1/s1
InChIKeyJXYVHGGOOTVBNC-XIVBQZFQSA-N
XLogP3.07
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[(2,3-dimethylcyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 112772360
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2,2-diphenylacetyl)amino]thiourea
CID 11946242
[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923256
N-[1-[[2-(aminomethyl)cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide;hydrochloride
CID 119601989
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(2-methylphenyl)thiourea
CID 8615929
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[(2S)-2-phenylpentanoyl]amino]thiourea
CID 11946403
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[(2R)-2-phenylpentanoyl]amino]thiourea
CID 11946404
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea
CID 11946189
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea
CID 11946188
2-bromo-N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]benzamide
CID 7041207
1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946080
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2-methylquinoline-4-carbonyl)amino]thiourea
CID 11946049

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The IUPAC name of N-[(2S)-1-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (CID 11937143) is N-[(2S)-1-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)N[C@H](C(=O)NNC(=S)N[C@H]1CCC[C@@H](C)[C@@H]1C)C(C)C.
What is the InChIKey of N-[(2S)-1-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The InChIKey is JXYVHGGOOTVBNC-XIVBQZFQSA-N. The full InChI is InChI=1S/C22H34N4O2S/c1-13(2)19(24-20(27)17-11-7-6-9-15(17)4)21(28)25-26-22(29)23-18-12-8-10-14(3)16(18)5/h6-7,9,11,13-14,16,18-19H,8,10,12H2,1-5H3,(H,24,27)(H,25,28)(H2,23,26,29)/t14-,16+,18+,19+/m1/s1.
What are the key properties of N-[(2S)-1-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
N-[(2S)-1-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide has a molecular weight of 418.61 g/mol, XLogP of 3.07, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 11937143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).