4-[(2,5-diamino-4-sulfanylidene-1H-pyrimidin-6-yl)-methylamino]butanenitrile

C9H14N6S — CID 135266812

IUPAC4-[(2,5-diamino-4-sulfanylidene-1H-pyrimidin-6-yl)-methylamino]butanenitrile
SMILESCN(CCCC#N)c1[nH]c(N)nc(=S)c1N
InChIInChI=1S/C9H14N6S/c1-15(5-3-2-4-10)7-6(11)8(16)14-9(12)13-7/h2-3,5,11H2,1H3,(H3,12,13,14,16)
InChIKeySQFZTDFRYIMLLM-UHFFFAOYSA-N
MW238.32 g/mol
LogP1.04
Rot. Bonds4

About 4-[(2,5-diamino-4-sulfanylidene-1H-pyrimidin-6-yl)-methylamino]butanenitrile

4-[(2,5-diamino-4-sulfanylidene-1H-pyrimidin-6-yl)-methylamino]butanenitrile (PubChem CID 135266812) has the molecular formula C9H14N6S and a molecular weight of 238.32 g/mol. Its IUPAC name is 4-[(2,5-diamino-4-sulfanylidene-1H-pyrimidin-6-yl)-methylamino]butanenitrile.

Molecular Properties

Compound Name4-[(2,5-diamino-4-sulfanylidene-1H-pyrimidin-6-yl)-methylamino]butanenitrile
PubChem CID135266812
Molecular FormulaC9H14N6S
Molecular Weight238.32 g/mol
Exact Mass238.10
IUPAC Name4-[(2,5-diamino-4-sulfanylidene-1H-pyrimidin-6-yl)-methylamino]butanenitrile
SMILESCN(CCCC#N)c1[nH]c(N)nc(=S)c1N
InChIInChI=1S/C9H14N6S/c1-15(5-3-2-4-10)7-6(11)8(16)14-9(12)13-7/h2-3,5,11H2,1H3,(H3,12,13,14,16)
InChIKeySQFZTDFRYIMLLM-UHFFFAOYSA-N
XLogP1.04
TPSA107.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-diamino-4-sulfanylidene-1H-pyrimidin-6-yl)-methylamino]butanenitrile?
The IUPAC name of 4-[(2,5-diamino-4-sulfanylidene-1H-pyrimidin-6-yl)-methylamino]butanenitrile (CID 135266812) is 4-[(2,5-diamino-4-sulfanylidene-1H-pyrimidin-6-yl)-methylamino]butanenitrile.
What is the SMILES notation for 4-[(2,5-diamino-4-sulfanylidene-1H-pyrimidin-6-yl)-methylamino]butanenitrile?
The canonical SMILES for 4-[(2,5-diamino-4-sulfanylidene-1H-pyrimidin-6-yl)-methylamino]butanenitrile is CN(CCCC#N)c1[nH]c(N)nc(=S)c1N.
What is the InChIKey of 4-[(2,5-diamino-4-sulfanylidene-1H-pyrimidin-6-yl)-methylamino]butanenitrile?
The InChIKey is SQFZTDFRYIMLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6S/c1-15(5-3-2-4-10)7-6(11)8(16)14-9(12)13-7/h2-3,5,11H2,1H3,(H3,12,13,14,16).
What are the key properties of 4-[(2,5-diamino-4-sulfanylidene-1H-pyrimidin-6-yl)-methylamino]butanenitrile?
4-[(2,5-diamino-4-sulfanylidene-1H-pyrimidin-6-yl)-methylamino]butanenitrile has a molecular weight of 238.32 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-diamino-4-sulfanylidene-1H-pyrimidin-6-yl)-methylamino]butanenitrile is sourced from PubChem (CID 135266812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).