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

C15H10F2N6S2 — CID 87057446

IUPAC[[5-cyano-6-(3,4-difluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
SMILESC#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C15H10F2N6S2/c1-2-5-25-15-20-12(8-3-4-10(16)11(17)6-8)9(7-18)13(21-15)22-23-14(19)24/h1,3-4,6H,5H2,(H3,19,23,24)(H,20,21,22)
InChIKeyRHTVQIPUDWHECC-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.18
Rot. Bonds5

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

[[5-cyano-6-(3,4-difluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea (PubChem CID 87057446) has the molecular formula C15H10F2N6S2 and a molecular weight of 376.42 g/mol. Its IUPAC name is [[5-cyano-6-(3,4-difluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea.

Molecular Properties

Compound Name[[5-cyano-6-(3,4-difluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
PubChem CID87057446
Molecular FormulaC15H10F2N6S2
Molecular Weight376.42 g/mol
Exact Mass376.04
IUPAC Name[[5-cyano-6-(3,4-difluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
SMILESC#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C15H10F2N6S2/c1-2-5-25-15-20-12(8-3-4-10(16)11(17)6-8)9(7-18)13(21-15)22-23-14(19)24/h1,3-4,6H,5H2,(H3,19,23,24)(H,20,21,22)
InChIKeyRHTVQIPUDWHECC-UHFFFAOYSA-N
XLogP2.18
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.18
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 [[5-cyano-6-(3,4-difluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea?
The IUPAC name of [[5-cyano-6-(3,4-difluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea (CID 87057446) is [[5-cyano-6-(3,4-difluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea.
What is the SMILES notation for [[5-cyano-6-(3,4-difluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea?
The canonical SMILES for [[5-cyano-6-(3,4-difluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea is C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccc(F)c(F)c2)n1.
What is the InChIKey of [[5-cyano-6-(3,4-difluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea?
The InChIKey is RHTVQIPUDWHECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N6S2/c1-2-5-25-15-20-12(8-3-4-10(16)11(17)6-8)9(7-18)13(21-15)22-23-14(19)24/h1,3-4,6H,5H2,(H3,19,23,24)(H,20,21,22).
What are the key properties of [[5-cyano-6-(3,4-difluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea?
[[5-cyano-6-(3,4-difluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea has a molecular weight of 376.42 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-cyano-6-(3,4-difluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea is sourced from PubChem (CID 87057446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).