(2R)-2-(benzotriazol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanethioamide;hydrate

C19H22N4O2S — CID 139067782

IUPAC(2R)-2-(benzotriazol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanethioamide;hydrate
SMILESCC(C)(C)C(=O)[C@H](C(=S)Nc1ccccc1)n1nnc2ccccc21.O
InChIInChI=1S/C19H20N4OS.H2O/c1-19(2,3)17(24)16(18(25)20-13-9-5-4-6-10-13)23-15-12-8-7-11-14(15)21-22-23;/h4-12,16H,1-3H3,(H,20,25);1H2/t16-;/m1./s1
InChIKeyREQMBTKSSIZZKM-PKLMIRHRSA-N
MW370.48 g/mol
LogP3.20
Rot. Bonds4

About (2R)-2-(benzotriazol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanethioamide;hydrate

(2R)-2-(benzotriazol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanethioamide;hydrate (PubChem CID 139067782) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is (2R)-2-(benzotriazol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanethioamide;hydrate.

Molecular Properties

Compound Name(2R)-2-(benzotriazol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanethioamide;hydrate
PubChem CID139067782
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name(2R)-2-(benzotriazol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanethioamide;hydrate
SMILESCC(C)(C)C(=O)[C@H](C(=S)Nc1ccccc1)n1nnc2ccccc21.O
InChIInChI=1S/C19H20N4OS.H2O/c1-19(2,3)17(24)16(18(25)20-13-9-5-4-6-10-13)23-15-12-8-7-11-14(15)21-22-23;/h4-12,16H,1-3H3,(H,20,25);1H2/t16-;/m1./s1
InChIKeyREQMBTKSSIZZKM-PKLMIRHRSA-N
XLogP3.20
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(benzotriazol-1-yl)butyl]aniline
CID 14661999
N-[2-benzamido-1,2-bis(benzotriazol-1-yl)ethyl]benzamide
CID 3504481
2-(benzotriazol-1-yl)-N-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 3724946
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-phenylthiourea
CID 848903
N-[(R)-benzotriazol-1-yl(phenyl)methyl]acetamide
CID 785376
N-[1-(benzotriazol-1-yl)ethyl]benzamide
CID 5121940
1-(3,3-dimethylbutan-2-yl)benzotriazole
CID 175055537
ditert-butyl 2-(benzotriazol-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 100975028
tert-butyl N-[1-(benzotriazol-1-yl)-2-methylpropyl]carbamate
CID 3694586
1-(1-fluoro-2,2-dimethylpropyl)benzotriazole
CID 4562085
tert-butyl N-[1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate
CID 3812742
4-[[(1S,2R)-1,2-bis(benzotriazol-1-yl)-2-(4-hydroxyanilino)ethyl]amino]phenol
CID 27191099

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzotriazol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanethioamide;hydrate?
The IUPAC name of (2R)-2-(benzotriazol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanethioamide;hydrate (CID 139067782) is (2R)-2-(benzotriazol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanethioamide;hydrate.
What is the SMILES notation for (2R)-2-(benzotriazol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanethioamide;hydrate?
The canonical SMILES for (2R)-2-(benzotriazol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanethioamide;hydrate is CC(C)(C)C(=O)[C@H](C(=S)Nc1ccccc1)n1nnc2ccccc21.O.
What is the InChIKey of (2R)-2-(benzotriazol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanethioamide;hydrate?
The InChIKey is REQMBTKSSIZZKM-PKLMIRHRSA-N. The full InChI is InChI=1S/C19H20N4OS.H2O/c1-19(2,3)17(24)16(18(25)20-13-9-5-4-6-10-13)23-15-12-8-7-11-14(15)21-22-23;/h4-12,16H,1-3H3,(H,20,25);1H2/t16-;/m1./s1.
What are the key properties of (2R)-2-(benzotriazol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanethioamide;hydrate?
(2R)-2-(benzotriazol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanethioamide;hydrate has a molecular weight of 370.48 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzotriazol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanethioamide;hydrate is sourced from PubChem (CID 139067782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).