N-[(2S)-1-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide

C19H32N4O3S — CID 9367467

IUPACN-[(2S)-1-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide
SMILESCOC[C@@H](C)NC(=S)NNC(=O)[C@H](C)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H32N4O3S/c1-11(10-26-3)20-18(27)23-22-16(24)12(2)21-17(25)19-7-13-4-14(8-19)6-15(5-13)9-19/h11-15H,4-10H2,1-3H3,(H,21,25)(H,22,24)(H2,20,23,27)/t11-,12+,13?,14?,15?,19?/m1/s1
InChIKeyDYHPRJVRURCZNF-CKWVKDKZSA-N
MW396.56 g/mol
LogP1.24
Rot. Bonds6

About N-[(2S)-1-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide

N-[(2S)-1-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide (PubChem CID 9367467) has the molecular formula C19H32N4O3S and a molecular weight of 396.56 g/mol. Its IUPAC name is N-[(2S)-1-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide
PubChem CID9367467
Molecular FormulaC19H32N4O3S
Molecular Weight396.56 g/mol
Exact Mass396.22
IUPAC NameN-[(2S)-1-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide
SMILESCOC[C@@H](C)NC(=S)NNC(=O)[C@H](C)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H32N4O3S/c1-11(10-26-3)20-18(27)23-22-16(24)12(2)21-17(25)19-7-13-4-14(8-19)6-15(5-13)9-19/h11-15H,4-10H2,1-3H3,(H,21,25)(H,22,24)(H2,20,23,27)/t11-,12+,13?,14?,15?,19?/m1/s1
InChIKeyDYHPRJVRURCZNF-CKWVKDKZSA-N
XLogP1.24
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 51.24
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'}

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Related Compounds

N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 7432877
N-[(2R)-1-hydrazinyl-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 7090487
N-[1-(tert-butylamino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 3344892
N-[(2S)-1-[2-(4-chlorobenzoyl)hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 9206826
N'-(2-methylpropanoyl)adamantane-1-carbohydrazide
CID 2869304
1-[(2,2-diphenylacetyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9478452
1-[[2-(4-bromophenyl)acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9478675
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 9269024
(4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888613
N-(2-methoxyethoxy)adamantane-1-carboxamide
CID 110642715
(5S,7R)-3-(4-methoxyphenyl)-N-[(2S)-1-methoxypropan-2-yl]adamantane-1-carboxamide
CID 34835207
N-heptan-2-yladamantane-1-carboxamide
CID 4093732

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(2S)-1-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide (CID 9367467) is N-[(2S)-1-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide is COC[C@@H](C)NC(=S)NNC(=O)[C@H](C)NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(2S)-1-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide?
The InChIKey is DYHPRJVRURCZNF-CKWVKDKZSA-N. The full InChI is InChI=1S/C19H32N4O3S/c1-11(10-26-3)20-18(27)23-22-16(24)12(2)21-17(25)19-7-13-4-14(8-19)6-15(5-13)9-19/h11-15H,4-10H2,1-3H3,(H,21,25)(H,22,24)(H2,20,23,27)/t11-,12+,13?,14?,15?,19?/m1/s1.
What are the key properties of N-[(2S)-1-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide?
N-[(2S)-1-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide has a molecular weight of 396.56 g/mol, XLogP of 1.24, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 9367467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).