(1S)-N-tert-butyl-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

C18H22ClN3S — CID 7096185

IUPAC(1S)-N-tert-butyl-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCC(C)(C)NC(=S)N1CCn2cccc2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClN3S/c1-18(2,3)20-17(23)22-12-11-21-10-4-5-15(21)16(22)13-6-8-14(19)9-7-13/h4-10,16H,11-12H2,1-3H3,(H,20,23)/t16-/m0/s1
InChIKeyHDDJVNJLNLFBKF-INIZCTEOSA-N
MW347.92 g/mol
LogP4.22
Rot. Bonds1

About (1S)-N-tert-butyl-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

(1S)-N-tert-butyl-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 7096185) has the molecular formula C18H22ClN3S and a molecular weight of 347.92 g/mol. Its IUPAC name is (1S)-N-tert-butyl-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name(1S)-N-tert-butyl-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID7096185
Molecular FormulaC18H22ClN3S
Molecular Weight347.92 g/mol
Exact Mass347.12
IUPAC Name(1S)-N-tert-butyl-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCC(C)(C)NC(=S)N1CCn2cccc2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClN3S/c1-18(2,3)20-17(23)22-12-11-21-10-4-5-15(21)16(22)13-6-8-14(19)9-7-13/h4-10,16H,11-12H2,1-3H3,(H,20,23)/t16-/m0/s1
InChIKeyHDDJVNJLNLFBKF-INIZCTEOSA-N
XLogP4.22
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.92
LogP ≤ 54.22
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

(1S)-1-(4-chlorophenyl)-N-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136167
(1R)-N-tert-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136321
(1S)-N-methyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136142
(1R)-N,1-bis(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7589543
(1S)-N-(2-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136148
N-(2,5-dimethylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23877929
N-(4-chlorophenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 4251807
N,1-bis(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 5121845
(1S)-1-(4-fluorophenyl)-N-(2-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136181
(1R)-1-(4-chlorophenyl)-N-(2,6-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7589583
(1S)-N-ethyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 41098530
1-(4-fluorophenyl)-N-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23741128

Frequently Asked Questions

What is the IUPAC name of (1S)-N-tert-butyl-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of (1S)-N-tert-butyl-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 7096185) is (1S)-N-tert-butyl-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for (1S)-N-tert-butyl-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for (1S)-N-tert-butyl-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is CC(C)(C)NC(=S)N1CCn2cccc2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (1S)-N-tert-butyl-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is HDDJVNJLNLFBKF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22ClN3S/c1-18(2,3)20-17(23)22-12-11-21-10-4-5-15(21)16(22)13-6-8-14(19)9-7-13/h4-10,16H,11-12H2,1-3H3,(H,20,23)/t16-/m0/s1.
What are the key properties of (1S)-N-tert-butyl-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
(1S)-N-tert-butyl-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 347.92 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-tert-butyl-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 7096185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).