(1R)-N-tert-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

C16H21N3S2 — CID 7136321

IUPAC(1R)-N-tert-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCC(C)(C)NC(=S)N1CCn2cccc2[C@@H]1c1cccs1
InChIInChI=1S/C16H21N3S2/c1-16(2,3)17-15(20)19-10-9-18-8-4-6-12(18)14(19)13-7-5-11-21-13/h4-8,11,14H,9-10H2,1-3H3,(H,17,20)/t14-/m1/s1
InChIKeyYPDQHDLMIWAVON-CQSZACIVSA-N
MW319.50 g/mol
LogP3.63
Rot. Bonds1

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

(1R)-N-tert-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 7136321) has the molecular formula C16H21N3S2 and a molecular weight of 319.50 g/mol. Its IUPAC name is (1R)-N-tert-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name(1R)-N-tert-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID7136321
Molecular FormulaC16H21N3S2
Molecular Weight319.50 g/mol
Exact Mass319.12
IUPAC Name(1R)-N-tert-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCC(C)(C)NC(=S)N1CCn2cccc2[C@@H]1c1cccs1
InChIInChI=1S/C16H21N3S2/c1-16(2,3)17-15(20)19-10-9-18-8-4-6-12(18)14(19)13-7-5-11-21-13/h4-8,11,14H,9-10H2,1-3H3,(H,17,20)/t14-/m1/s1
InChIKeyYPDQHDLMIWAVON-CQSZACIVSA-N
XLogP3.63
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 5017360
(1S)-N-methyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136318
(1R)-N-methyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136319
(1R)-N-tert-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7589969
N-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 4186942
(1S)-N-tert-butyl-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7096185
2-methyl-1-(1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one
CID 42812204
N-cyclohexyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 18580594
(1R)-N-cyclohexyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7387630
1-(1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)hexan-1-one
CID 24858235
(1S)-N-(4-fluorophenyl)-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7589973
N-(4-methoxyphenyl)-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 16813024

Frequently Asked Questions

What is the IUPAC name of (1R)-N-tert-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of (1R)-N-tert-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 7136321) is (1R)-N-tert-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for (1R)-N-tert-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for (1R)-N-tert-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is CC(C)(C)NC(=S)N1CCn2cccc2[C@@H]1c1cccs1.
What is the InChIKey of (1R)-N-tert-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is YPDQHDLMIWAVON-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21N3S2/c1-16(2,3)17-15(20)19-10-9-18-8-4-6-12(18)14(19)13-7-5-11-21-13/h4-8,11,14H,9-10H2,1-3H3,(H,17,20)/t14-/m1/s1.
What are the key properties of (1R)-N-tert-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
(1R)-N-tert-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 319.50 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-tert-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 7136321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).