2-chloro-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide

C18H27ClN4O2S — CID 9149789

IUPAC2-chloro-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
SMILESCC(C)CCNC(=S)NNC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C
InChIInChI=1S/C18H27ClN4O2S/c1-11(2)9-10-20-18(26)23-22-17(25)15(12(3)4)21-16(24)13-7-5-6-8-14(13)19/h5-8,11-12,15H,9-10H2,1-4H3,(H,21,24)(H,22,25)(H2,20,23,26)/t15-/m0/s1
InChIKeyXLXRGMIUBLMJEC-HNNXBMFYSA-N
MW398.96 g/mol
LogP2.64
Rot. Bonds7

About 2-chloro-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide

2-chloro-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide (PubChem CID 9149789) has the molecular formula C18H27ClN4O2S and a molecular weight of 398.96 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
PubChem CID9149789
Molecular FormulaC18H27ClN4O2S
Molecular Weight398.96 g/mol
Exact Mass398.15
IUPAC Name2-chloro-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
SMILESCC(C)CCNC(=S)NNC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C
InChIInChI=1S/C18H27ClN4O2S/c1-11(2)9-10-20-18(26)23-22-17(25)15(12(3)4)21-16(24)13-7-5-6-8-14(13)19/h5-8,11-12,15H,9-10H2,1-4H3,(H,21,24)(H,22,25)(H2,20,23,26)/t15-/m0/s1
InChIKeyXLXRGMIUBLMJEC-HNNXBMFYSA-N
XLogP2.64
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.96
LogP ≤ 52.64
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

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2-chloro-N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
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2-chloro-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
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2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
CID 119506529
2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]butan-2-yl]benzamide
CID 9300131
2-chloro-N-[1-[2-(2-methoxyphenoxy)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55343742
2-chloro-N-(5-methylhexan-2-yl)benzamide
CID 78789541
2-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-N-cyclopropylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide (CID 9149789) is 2-chloro-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide is CC(C)CCNC(=S)NNC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C.
What is the InChIKey of 2-chloro-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide?
The InChIKey is XLXRGMIUBLMJEC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27ClN4O2S/c1-11(2)9-10-20-18(26)23-22-17(25)15(12(3)4)21-16(24)13-7-5-6-8-14(13)19/h5-8,11-12,15H,9-10H2,1-4H3,(H,21,24)(H,22,25)(H2,20,23,26)/t15-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide?
2-chloro-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide has a molecular weight of 398.96 g/mol, XLogP of 2.64, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 9149789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).