[(5-cyano-2-prop-2-ynylsulfanyl-6-thiophen-2-ylpyrimidin-4-yl)amino]thiourea

C13H10N6S3 — CID 132585193

IUPAC[(5-cyano-2-prop-2-ynylsulfanyl-6-thiophen-2-ylpyrimidin-4-yl)amino]thiourea
SMILESC#CCSc1nc(NNC(N)=S)c(C#N)c(-c2cccs2)n1
InChIInChI=1S/C13H10N6S3/c1-2-5-22-13-16-10(9-4-3-6-21-9)8(7-14)11(17-13)18-19-12(15)20/h1,3-4,6H,5H2,(H3,15,19,20)(H,16,17,18)
InChIKeyJXKWZYDYSCQZPS-UHFFFAOYSA-N
MW346.47 g/mol
LogP1.96
Rot. Bonds5

About [(5-cyano-2-prop-2-ynylsulfanyl-6-thiophen-2-ylpyrimidin-4-yl)amino]thiourea

[(5-cyano-2-prop-2-ynylsulfanyl-6-thiophen-2-ylpyrimidin-4-yl)amino]thiourea (PubChem CID 132585193) has the molecular formula C13H10N6S3 and a molecular weight of 346.47 g/mol. Its IUPAC name is [(5-cyano-2-prop-2-ynylsulfanyl-6-thiophen-2-ylpyrimidin-4-yl)amino]thiourea.

Molecular Properties

Compound Name[(5-cyano-2-prop-2-ynylsulfanyl-6-thiophen-2-ylpyrimidin-4-yl)amino]thiourea
PubChem CID132585193
Molecular FormulaC13H10N6S3
Molecular Weight346.47 g/mol
Exact Mass346.01
IUPAC Name[(5-cyano-2-prop-2-ynylsulfanyl-6-thiophen-2-ylpyrimidin-4-yl)amino]thiourea
SMILESC#CCSc1nc(NNC(N)=S)c(C#N)c(-c2cccs2)n1
InChIInChI=1S/C13H10N6S3/c1-2-5-22-13-16-10(9-4-3-6-21-9)8(7-14)11(17-13)18-19-12(15)20/h1,3-4,6H,5H2,(H3,15,19,20)(H,16,17,18)
InChIKeyJXKWZYDYSCQZPS-UHFFFAOYSA-N
XLogP1.96
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5-cyano-2-prop-2-ynylsulfanyl-6-thiophen-2-ylpyrimidin-4-yl)amino]thiourea?
The IUPAC name of [(5-cyano-2-prop-2-ynylsulfanyl-6-thiophen-2-ylpyrimidin-4-yl)amino]thiourea (CID 132585193) is [(5-cyano-2-prop-2-ynylsulfanyl-6-thiophen-2-ylpyrimidin-4-yl)amino]thiourea.
What is the SMILES notation for [(5-cyano-2-prop-2-ynylsulfanyl-6-thiophen-2-ylpyrimidin-4-yl)amino]thiourea?
The canonical SMILES for [(5-cyano-2-prop-2-ynylsulfanyl-6-thiophen-2-ylpyrimidin-4-yl)amino]thiourea is C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2cccs2)n1.
What is the InChIKey of [(5-cyano-2-prop-2-ynylsulfanyl-6-thiophen-2-ylpyrimidin-4-yl)amino]thiourea?
The InChIKey is JXKWZYDYSCQZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6S3/c1-2-5-22-13-16-10(9-4-3-6-21-9)8(7-14)11(17-13)18-19-12(15)20/h1,3-4,6H,5H2,(H3,15,19,20)(H,16,17,18).
What are the key properties of [(5-cyano-2-prop-2-ynylsulfanyl-6-thiophen-2-ylpyrimidin-4-yl)amino]thiourea?
[(5-cyano-2-prop-2-ynylsulfanyl-6-thiophen-2-ylpyrimidin-4-yl)amino]thiourea has a molecular weight of 346.47 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-cyano-2-prop-2-ynylsulfanyl-6-thiophen-2-ylpyrimidin-4-yl)amino]thiourea is sourced from PubChem (CID 132585193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).