2,4-diaminopyrimidine-5-carbothioamide

C5H7N5S — CID 12831167

IUPAC2,4-diaminopyrimidine-5-carbothioamide
SMILESNC(=S)c1cnc(N)nc1N
InChIInChI=1S/C5H7N5S/c6-3-2(4(7)11)1-9-5(8)10-3/h1H,(H2,7,11)(H4,6,8,9,10)
InChIKeyVVQCQHXEPFSBKG-UHFFFAOYSA-N
MW169.21 g/mol
LogP-0.72
Rot. Bonds1

About 2,4-diaminopyrimidine-5-carbothioamide

2,4-diaminopyrimidine-5-carbothioamide (PubChem CID 12831167) has the molecular formula C5H7N5S and a molecular weight of 169.21 g/mol. Its IUPAC name is 2,4-diaminopyrimidine-5-carbothioamide.

Molecular Properties

Compound Name2,4-diaminopyrimidine-5-carbothioamide
PubChem CID12831167
Molecular FormulaC5H7N5S
Molecular Weight169.21 g/mol
Exact Mass169.04
IUPAC Name2,4-diaminopyrimidine-5-carbothioamide
SMILESNC(=S)c1cnc(N)nc1N
InChIInChI=1S/C5H7N5S/c6-3-2(4(7)11)1-9-5(8)10-3/h1H,(H2,7,11)(H4,6,8,9,10)
InChIKeyVVQCQHXEPFSBKG-UHFFFAOYSA-N
XLogP-0.72
TPSA103.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2,4-diaminopyrimidine-5-carbothioamide?
The IUPAC name of 2,4-diaminopyrimidine-5-carbothioamide (CID 12831167) is 2,4-diaminopyrimidine-5-carbothioamide.
What is the SMILES notation for 2,4-diaminopyrimidine-5-carbothioamide?
The canonical SMILES for 2,4-diaminopyrimidine-5-carbothioamide is NC(=S)c1cnc(N)nc1N.
What is the InChIKey of 2,4-diaminopyrimidine-5-carbothioamide?
The InChIKey is VVQCQHXEPFSBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N5S/c6-3-2(4(7)11)1-9-5(8)10-3/h1H,(H2,7,11)(H4,6,8,9,10).
What are the key properties of 2,4-diaminopyrimidine-5-carbothioamide?
2,4-diaminopyrimidine-5-carbothioamide has a molecular weight of 169.21 g/mol, XLogP of -0.72, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diaminopyrimidine-5-carbothioamide is sourced from PubChem (CID 12831167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).