6-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-5-phenylpyrazine-2-carbothioamide

C19H23ClN4OS — CID 88823678

IUPAC6-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-5-phenylpyrazine-2-carbothioamide
SMILESCCN1CCCC1CNC(=S)c1nc(Cl)c(-c2ccccc2)nc1OC
InChIInChI=1S/C19H23ClN4OS/c1-3-24-11-7-10-14(24)12-21-19(26)16-18(25-2)23-15(17(20)22-16)13-8-5-4-6-9-13/h4-6,8-9,14H,3,7,10-12H2,1-2H3,(H,21,26)
InChIKeySODYCLIEPWAQAT-UHFFFAOYSA-N
MW390.94 g/mol
LogP3.56
Rot. Bonds6

About 6-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-5-phenylpyrazine-2-carbothioamide

6-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-5-phenylpyrazine-2-carbothioamide (PubChem CID 88823678) has the molecular formula C19H23ClN4OS and a molecular weight of 390.94 g/mol. Its IUPAC name is 6-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-5-phenylpyrazine-2-carbothioamide.

Molecular Properties

Compound Name6-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-5-phenylpyrazine-2-carbothioamide
PubChem CID88823678
Molecular FormulaC19H23ClN4OS
Molecular Weight390.94 g/mol
Exact Mass390.13
IUPAC Name6-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-5-phenylpyrazine-2-carbothioamide
SMILESCCN1CCCC1CNC(=S)c1nc(Cl)c(-c2ccccc2)nc1OC
InChIInChI=1S/C19H23ClN4OS/c1-3-24-11-7-10-14(24)12-21-19(26)16-18(25-2)23-15(17(20)22-16)13-8-5-4-6-9-13/h4-6,8-9,14H,3,7,10-12H2,1-2H3,(H,21,26)
InChIKeySODYCLIEPWAQAT-UHFFFAOYSA-N
XLogP3.56
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 53.56
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

6-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-methylsulfanyl-5-phenylpyrimidin-4-amine
CID 7435966
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 7987088
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-naphthalen-1-ylthiourea
CID 71903120
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 92895804
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(4-methoxyphenyl)quinazolin-4-amine
CID 20963130
3,6-dichloro-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridine-2-carboxamide
CID 43109626
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-(4-phenylphenoxy)acetamide
CID 9087672
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-(4-phenylphenoxy)acetamide
CID 9087674
6-chloro-5-(ethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-N-methylpyrazine-2-carboxamide
CID 21418985
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-hydroxy-2-methoxybenzamide
CID 52947113
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methoxyphenyl)thiourea
CID 2534609
4-[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]-3-methoxybenzoic acid
CID 131917228

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-5-phenylpyrazine-2-carbothioamide?
The IUPAC name of 6-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-5-phenylpyrazine-2-carbothioamide (CID 88823678) is 6-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-5-phenylpyrazine-2-carbothioamide.
What is the SMILES notation for 6-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-5-phenylpyrazine-2-carbothioamide?
The canonical SMILES for 6-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-5-phenylpyrazine-2-carbothioamide is CCN1CCCC1CNC(=S)c1nc(Cl)c(-c2ccccc2)nc1OC.
What is the InChIKey of 6-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-5-phenylpyrazine-2-carbothioamide?
The InChIKey is SODYCLIEPWAQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4OS/c1-3-24-11-7-10-14(24)12-21-19(26)16-18(25-2)23-15(17(20)22-16)13-8-5-4-6-9-13/h4-6,8-9,14H,3,7,10-12H2,1-2H3,(H,21,26).
What are the key properties of 6-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-5-phenylpyrazine-2-carbothioamide?
6-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-5-phenylpyrazine-2-carbothioamide has a molecular weight of 390.94 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-5-phenylpyrazine-2-carbothioamide is sourced from PubChem (CID 88823678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).