N-[(2S,3S)-1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide

C22H28N4O2S — CID 7613220

IUPACN-[(2S,3S)-1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NNC(=S)Nc1cccc(C)c1C
InChIInChI=1S/C22H28N4O2S/c1-5-14(2)19(24-20(27)17-11-7-6-8-12-17)21(28)25-26-22(29)23-18-13-9-10-15(3)16(18)4/h6-14,19H,5H2,1-4H3,(H,24,27)(H,25,28)(H2,23,26,29)/t14-,19-/m0/s1
InChIKeyZFGHJOXBVJMSRI-LIRRHRJNSA-N
MW412.56 g/mol
LogP3.47
Rot. Bonds6

About N-[(2S,3S)-1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide

N-[(2S,3S)-1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 7613220) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[(2S,3S)-1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
PubChem CID7613220
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC NameN-[(2S,3S)-1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NNC(=S)Nc1cccc(C)c1C
InChIInChI=1S/C22H28N4O2S/c1-5-14(2)19(24-20(27)17-11-7-6-8-12-17)21(28)25-26-22(29)23-18-13-9-10-15(3)16(18)4/h6-14,19H,5H2,1-4H3,(H,24,27)(H,25,28)(H2,23,26,29)/t14-,19-/m0/s1
InChIKeyZFGHJOXBVJMSRI-LIRRHRJNSA-N
XLogP3.47
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.47
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'}

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Related Compounds

[(2R,3S)-3-methyl-1-[2-[(2-methylphenyl)carbamothioyl]hydrazinyl]-1-oxopentan-2-yl]urea
CID 7775008
N-[1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55350899
2-benzamido-N-[1-(2-benzoylhydrazinyl)-3-methyl-1-oxopentan-2-yl]benzamide
CID 3455596
N-[1-[2-(4-fluorobenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 78512632
N-[(2S,3S)-1-[2-(4-chlorobenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 7613124
N-[(2S,3S)-3-methyl-1-(4-methylanilino)-1-oxopentan-2-yl]benzamide
CID 9138580
N-[(2S,3S)-1-(2,3-dimethyl-5-sulfamoylanilino)-3-methyl-1-oxopentan-2-yl]benzamide
CID 9257354
N-[1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4797784
1-(2,3-dimethylphenyl)-3-[(2-phenoxyacetyl)amino]thiourea
CID 40632106
N-[(2S,3S)-3-methyl-1-oxo-1-[2-(pyridine-2-carbonyl)hydrazinyl]pentan-2-yl]benzamide
CID 9033179
1-[(2S)-butan-2-yl]-3-(2,3-dimethylphenyl)thiourea
CID 8619676
1-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide?
The IUPAC name of N-[(2S,3S)-1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide (CID 7613220) is N-[(2S,3S)-1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for N-[(2S,3S)-1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide?
The canonical SMILES for N-[(2S,3S)-1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide is CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NNC(=S)Nc1cccc(C)c1C.
What is the InChIKey of N-[(2S,3S)-1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide?
The InChIKey is ZFGHJOXBVJMSRI-LIRRHRJNSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-5-14(2)19(24-20(27)17-11-7-6-8-12-17)21(28)25-26-22(29)23-18-13-9-10-15(3)16(18)4/h6-14,19H,5H2,1-4H3,(H,24,27)(H,25,28)(H2,23,26,29)/t14-,19-/m0/s1.
What are the key properties of N-[(2S,3S)-1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide?
N-[(2S,3S)-1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 412.56 g/mol, XLogP of 3.47, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 7613220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).