[[6-(3-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea

C15H11ClN6S2 — CID 87057535

IUPAC[[6-(3-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
SMILESC#CCSc1nc(NNC(N)=S)c(C#N)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C15H11ClN6S2/c1-2-6-24-15-19-12(9-4-3-5-10(16)7-9)11(8-17)13(20-15)21-22-14(18)23/h1,3-5,7H,6H2,(H3,18,22,23)(H,19,20,21)
InChIKeyYYYRAIJRCOEDKT-UHFFFAOYSA-N
MW374.88 g/mol
LogP2.55
Rot. Bonds5

About [[6-(3-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea

[[6-(3-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea (PubChem CID 87057535) has the molecular formula C15H11ClN6S2 and a molecular weight of 374.88 g/mol. Its IUPAC name is [[6-(3-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea.

Molecular Properties

Compound Name[[6-(3-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
PubChem CID87057535
Molecular FormulaC15H11ClN6S2
Molecular Weight374.88 g/mol
Exact Mass374.02
IUPAC Name[[6-(3-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
SMILESC#CCSc1nc(NNC(N)=S)c(C#N)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C15H11ClN6S2/c1-2-6-24-15-19-12(9-4-3-5-10(16)7-9)11(8-17)13(20-15)21-22-14(18)23/h1,3-5,7H,6H2,(H3,18,22,23)(H,19,20,21)
InChIKeyYYYRAIJRCOEDKT-UHFFFAOYSA-N
XLogP2.55
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.88
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 [[6-(3-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea?
The IUPAC name of [[6-(3-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea (CID 87057535) is [[6-(3-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea.
What is the SMILES notation for [[6-(3-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea?
The canonical SMILES for [[6-(3-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea is C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2cccc(Cl)c2)n1.
What is the InChIKey of [[6-(3-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea?
The InChIKey is YYYRAIJRCOEDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN6S2/c1-2-6-24-15-19-12(9-4-3-5-10(16)7-9)11(8-17)13(20-15)21-22-14(18)23/h1,3-5,7H,6H2,(H3,18,22,23)(H,19,20,21).
What are the key properties of [[6-(3-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea?
[[6-(3-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea has a molecular weight of 374.88 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-(3-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea is sourced from PubChem (CID 87057535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).