N-[(2S)-1-[2-(tert-butylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

C21H36N4O2S — CID 9425931

IUPACN-[(2S)-1-[2-(tert-butylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NNC(=S)NC(C)(C)C
InChIInChI=1S/C21H36N4O2S/c1-12(2)16(17(26)24-25-19(28)23-20(3,4)5)22-18(27)21-9-13-6-14(10-21)8-15(7-13)11-21/h12-16H,6-11H2,1-5H3,(H,22,27)(H,24,26)(H2,23,25,28)/t13?,14?,15?,16-,21?/m0/s1
InChIKeyFBQASWCWWDTJAJ-IIFATDLDSA-N
MW408.61 g/mol
LogP2.64
Rot. Bonds4

About N-[(2S)-1-[2-(tert-butylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

N-[(2S)-1-[2-(tert-butylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (PubChem CID 9425931) has the molecular formula C21H36N4O2S and a molecular weight of 408.61 g/mol. Its IUPAC name is N-[(2S)-1-[2-(tert-butylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(tert-butylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
PubChem CID9425931
Molecular FormulaC21H36N4O2S
Molecular Weight408.61 g/mol
Exact Mass408.26
IUPAC NameN-[(2S)-1-[2-(tert-butylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NNC(=S)NC(C)(C)C
InChIInChI=1S/C21H36N4O2S/c1-12(2)16(17(26)24-25-19(28)23-20(3,4)5)22-18(27)21-9-13-6-14(10-21)8-15(7-13)11-21/h12-16H,6-11H2,1-5H3,(H,22,27)(H,24,26)(H2,23,25,28)/t13?,14?,15?,16-,21?/m0/s1
InChIKeyFBQASWCWWDTJAJ-IIFATDLDSA-N
XLogP2.64
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
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'}

Analyze N-[(2S)-1-[2-(tert-butylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(tert-butylamino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 3344892
N-[(2R)-1-[2-(adamantane-1-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 26046629
N-[1-(butan-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 51175307
N-[3-methyl-1-oxo-1-(thiophen-3-ylamino)butan-2-yl]adamantane-1-carboxamide
CID 136526541
N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 119459240
(1S,8R)-N-(tert-butylcarbamothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide
CID 769521
N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 17478620
N-[(2S)-1-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 9367467
5-[[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]pentanoic acid
CID 119234600
N'-(2-methylpropanoyl)adamantane-1-carbohydrazide
CID 2869304
N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride
CID 119617406
N-[(2R)-1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 9374837

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(tert-butylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(2S)-1-[2-(tert-butylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (CID 9425931) is N-[(2S)-1-[2-(tert-butylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[2-(tert-butylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[2-(tert-butylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NNC(=S)NC(C)(C)C.
What is the InChIKey of N-[(2S)-1-[2-(tert-butylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The InChIKey is FBQASWCWWDTJAJ-IIFATDLDSA-N. The full InChI is InChI=1S/C21H36N4O2S/c1-12(2)16(17(26)24-25-19(28)23-20(3,4)5)22-18(27)21-9-13-6-14(10-21)8-15(7-13)11-21/h12-16H,6-11H2,1-5H3,(H,22,27)(H,24,26)(H2,23,25,28)/t13?,14?,15?,16-,21?/m0/s1.
What are the key properties of N-[(2S)-1-[2-(tert-butylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
N-[(2S)-1-[2-(tert-butylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide has a molecular weight of 408.61 g/mol, XLogP of 2.64, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(tert-butylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 9425931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).