3-[cyclopropylmethyl(propyl)amino]pyrazine-2-carbothioamide

C12H18N4S — CID 55103092

IUPAC3-[cyclopropylmethyl(propyl)amino]pyrazine-2-carbothioamide
SMILESCCCN(CC1CC1)c1nccnc1C(N)=S
InChIInChI=1S/C12H18N4S/c1-2-7-16(8-9-3-4-9)12-10(11(13)17)14-5-6-15-12/h5-6,9H,2-4,7-8H2,1H3,(H2,13,17)
InChIKeyIELFDYUCZTZIBC-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.74
Rot. Bonds6

About 3-[cyclopropylmethyl(propyl)amino]pyrazine-2-carbothioamide

3-[cyclopropylmethyl(propyl)amino]pyrazine-2-carbothioamide (PubChem CID 55103092) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-[cyclopropylmethyl(propyl)amino]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-[cyclopropylmethyl(propyl)amino]pyrazine-2-carbothioamide
PubChem CID55103092
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name3-[cyclopropylmethyl(propyl)amino]pyrazine-2-carbothioamide
SMILESCCCN(CC1CC1)c1nccnc1C(N)=S
InChIInChI=1S/C12H18N4S/c1-2-7-16(8-9-3-4-9)12-10(11(13)17)14-5-6-15-12/h5-6,9H,2-4,7-8H2,1H3,(H2,13,17)
InChIKeyIELFDYUCZTZIBC-UHFFFAOYSA-N
XLogP1.74
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropylmethyl(propyl)amino]pyrazine-2-carbothioamide?
The IUPAC name of 3-[cyclopropylmethyl(propyl)amino]pyrazine-2-carbothioamide (CID 55103092) is 3-[cyclopropylmethyl(propyl)amino]pyrazine-2-carbothioamide.
What is the SMILES notation for 3-[cyclopropylmethyl(propyl)amino]pyrazine-2-carbothioamide?
The canonical SMILES for 3-[cyclopropylmethyl(propyl)amino]pyrazine-2-carbothioamide is CCCN(CC1CC1)c1nccnc1C(N)=S.
What is the InChIKey of 3-[cyclopropylmethyl(propyl)amino]pyrazine-2-carbothioamide?
The InChIKey is IELFDYUCZTZIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-2-7-16(8-9-3-4-9)12-10(11(13)17)14-5-6-15-12/h5-6,9H,2-4,7-8H2,1H3,(H2,13,17).
What are the key properties of 3-[cyclopropylmethyl(propyl)amino]pyrazine-2-carbothioamide?
3-[cyclopropylmethyl(propyl)amino]pyrazine-2-carbothioamide has a molecular weight of 250.37 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropylmethyl(propyl)amino]pyrazine-2-carbothioamide is sourced from PubChem (CID 55103092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).