3-(4-propan-2-yloxyanilino)pyrazine-2-carbothioamide

C14H16N4OS — CID 62684953

IUPAC3-(4-propan-2-yloxyanilino)pyrazine-2-carbothioamide
SMILESCC(C)Oc1ccc(Nc2nccnc2C(N)=S)cc1
InChIInChI=1S/C14H16N4OS/c1-9(2)19-11-5-3-10(4-6-11)18-14-12(13(15)20)16-7-8-17-14/h3-9H,1-2H3,(H2,15,20)(H,17,18)
InChIKeySEXNFMHYIGGWNW-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.64
Rot. Bonds5

About 3-(4-propan-2-yloxyanilino)pyrazine-2-carbothioamide

3-(4-propan-2-yloxyanilino)pyrazine-2-carbothioamide (PubChem CID 62684953) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 3-(4-propan-2-yloxyanilino)pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-(4-propan-2-yloxyanilino)pyrazine-2-carbothioamide
PubChem CID62684953
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name3-(4-propan-2-yloxyanilino)pyrazine-2-carbothioamide
SMILESCC(C)Oc1ccc(Nc2nccnc2C(N)=S)cc1
InChIInChI=1S/C14H16N4OS/c1-9(2)19-11-5-3-10(4-6-11)18-14-12(13(15)20)16-7-8-17-14/h3-9H,1-2H3,(H2,15,20)(H,17,18)
InChIKeySEXNFMHYIGGWNW-UHFFFAOYSA-N
XLogP2.64
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-Methoxyphenyl)-N'-(2-pyridinyl)thiourea
CID 686300
N-(4-ethoxyphenyl)-N'-[3-(1H-imidazol-1-yl)propyl]thiourea
CID 2969796
N~2~-(4-Methoxyphenyl)pyridine-2,3-diamine
CID 11447232
1-(3-Imidazol-1-ylpropyl)-3-(4-methoxyphenyl)thiourea
CID 2917732
1-(4-Methoxyphenyl)-3-pyrazin-2-ylurea
CID 6466040
1-(4-Ethoxyphenyl)-3-pyridin-3-ylthiourea
CID 2372273
4-(4-methoxyphenyl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol
CID 937249
1-(4-Butoxy-phenyl)-4-methyl-1H-imidazole
CID 11172276
1-(4-Butoxy-phenyl)-5-methyl-1H-imidazole
CID 11368215
N-(4-(3-(4-(pyridin-2-yl)piperazin-1-yl)propoxy)phenyl)acetamide (2f)
CID 91937744
N-(4-phenoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 1315467
N-(2-ethoxyphenyl)-N'-2-pyrazinylurea
CID 6466915

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-yloxyanilino)pyrazine-2-carbothioamide?
The IUPAC name of 3-(4-propan-2-yloxyanilino)pyrazine-2-carbothioamide (CID 62684953) is 3-(4-propan-2-yloxyanilino)pyrazine-2-carbothioamide.
What is the SMILES notation for 3-(4-propan-2-yloxyanilino)pyrazine-2-carbothioamide?
The canonical SMILES for 3-(4-propan-2-yloxyanilino)pyrazine-2-carbothioamide is CC(C)Oc1ccc(Nc2nccnc2C(N)=S)cc1.
What is the InChIKey of 3-(4-propan-2-yloxyanilino)pyrazine-2-carbothioamide?
The InChIKey is SEXNFMHYIGGWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-9(2)19-11-5-3-10(4-6-11)18-14-12(13(15)20)16-7-8-17-14/h3-9H,1-2H3,(H2,15,20)(H,17,18).
What are the key properties of 3-(4-propan-2-yloxyanilino)pyrazine-2-carbothioamide?
3-(4-propan-2-yloxyanilino)pyrazine-2-carbothioamide has a molecular weight of 288.38 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-yloxyanilino)pyrazine-2-carbothioamide is sourced from PubChem (CID 62684953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).