(2S)-N-[(1S)-1-phenylethyl]-2-pyridin-4-ylazepane-1-carbothioamide

C20H25N3S — CID 97021175

IUPAC(2S)-N-[(1S)-1-phenylethyl]-2-pyridin-4-ylazepane-1-carbothioamide
SMILESC[C@H](NC(=S)N1CCCCC[C@H]1c1ccncc1)c1ccccc1
InChIInChI=1S/C20H25N3S/c1-16(17-8-4-2-5-9-17)22-20(24)23-15-7-3-6-10-19(23)18-11-13-21-14-12-18/h2,4-5,8-9,11-14,16,19H,3,6-7,10,15H2,1H3,(H,22,24)/t16-,19-/m0/s1
InChIKeyCZZPYZOVVLHTPW-LPHOPBHVSA-N
MW339.51 g/mol
LogP4.63
Rot. Bonds3

About (2S)-N-[(1S)-1-phenylethyl]-2-pyridin-4-ylazepane-1-carbothioamide

(2S)-N-[(1S)-1-phenylethyl]-2-pyridin-4-ylazepane-1-carbothioamide (PubChem CID 97021175) has the molecular formula C20H25N3S and a molecular weight of 339.51 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-phenylethyl]-2-pyridin-4-ylazepane-1-carbothioamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-phenylethyl]-2-pyridin-4-ylazepane-1-carbothioamide
PubChem CID97021175
Molecular FormulaC20H25N3S
Molecular Weight339.51 g/mol
Exact Mass339.18
IUPAC Name(2S)-N-[(1S)-1-phenylethyl]-2-pyridin-4-ylazepane-1-carbothioamide
SMILESC[C@H](NC(=S)N1CCCCC[C@H]1c1ccncc1)c1ccccc1
InChIInChI=1S/C20H25N3S/c1-16(17-8-4-2-5-9-17)22-20(24)23-15-7-3-6-10-19(23)18-11-13-21-14-12-18/h2,4-5,8-9,11-14,16,19H,3,6-7,10,15H2,1H3,(H,22,24)/t16-,19-/m0/s1
InChIKeyCZZPYZOVVLHTPW-LPHOPBHVSA-N
XLogP4.63
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3-fluorophenyl)-N-[(1R)-1-phenylethyl]pyrrolidine-1-carbothioamide
CID 97021166
2-(3-fluorophenyl)-N-(1-phenylethyl)pyrrolidine-1-carbothioamide
CID 71890655
(2S)-2-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]pyrrolidine-1-carbothioamide
CID 97021167
N-(1-phenyl-2-pyrrolidin-1-ylethyl)-2-pyridin-4-ylazepane-1-carboxamide
CID 78892187
N-[(1S)-1-phenylethyl]piperidine-1-carbothioamide
CID 40554094
(2R)-4-methyl-2-phenyl-N-[(1R)-1-phenylethyl]piperazine-1-carbothioamide
CID 98786040
2-chloro-N-[3-oxo-1-phenyl-3-(2-pyridin-4-ylazepan-1-yl)propyl]benzamide
CID 55764536
N-[1-(3-propan-2-yloxyphenyl)ethyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 87006691
benzyl N-[(2S)-1-oxo-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-2-yl]carbamate
CID 44756126
1-(2-phenylpiperidin-1-yl)ethanethione
CID 150861838
2-propan-2-yloxy-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone
CID 95234107
N,N-dimethyl-1-(1-phenylethylcarbamothioyl)pyrrolidine-2-carboxamide
CID 71893825

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-phenylethyl]-2-pyridin-4-ylazepane-1-carbothioamide?
The IUPAC name of (2S)-N-[(1S)-1-phenylethyl]-2-pyridin-4-ylazepane-1-carbothioamide (CID 97021175) is (2S)-N-[(1S)-1-phenylethyl]-2-pyridin-4-ylazepane-1-carbothioamide.
What is the SMILES notation for (2S)-N-[(1S)-1-phenylethyl]-2-pyridin-4-ylazepane-1-carbothioamide?
The canonical SMILES for (2S)-N-[(1S)-1-phenylethyl]-2-pyridin-4-ylazepane-1-carbothioamide is C[C@H](NC(=S)N1CCCCC[C@H]1c1ccncc1)c1ccccc1.
What is the InChIKey of (2S)-N-[(1S)-1-phenylethyl]-2-pyridin-4-ylazepane-1-carbothioamide?
The InChIKey is CZZPYZOVVLHTPW-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H25N3S/c1-16(17-8-4-2-5-9-17)22-20(24)23-15-7-3-6-10-19(23)18-11-13-21-14-12-18/h2,4-5,8-9,11-14,16,19H,3,6-7,10,15H2,1H3,(H,22,24)/t16-,19-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-phenylethyl]-2-pyridin-4-ylazepane-1-carbothioamide?
(2S)-N-[(1S)-1-phenylethyl]-2-pyridin-4-ylazepane-1-carbothioamide has a molecular weight of 339.51 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-phenylethyl]-2-pyridin-4-ylazepane-1-carbothioamide is sourced from PubChem (CID 97021175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).