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

C15H11ClN6OS — CID 87057539

IUPAC[[6-(4-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea
SMILESC#CCSc1nc(NNC(N)=O)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H11ClN6OS/c1-2-7-24-15-19-12(9-3-5-10(16)6-4-9)11(8-17)13(20-15)21-22-14(18)23/h1,3-6H,7H2,(H3,18,22,23)(H,19,20,21)
InChIKeyXTCJNMWJYBEPKQ-UHFFFAOYSA-N
MW358.81 g/mol
LogP2.39
Rot. Bonds5

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

[[6-(4-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea (PubChem CID 87057539) has the molecular formula C15H11ClN6OS and a molecular weight of 358.81 g/mol. Its IUPAC name is [[6-(4-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea.

Molecular Properties

Compound Name[[6-(4-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea
PubChem CID87057539
Molecular FormulaC15H11ClN6OS
Molecular Weight358.81 g/mol
Exact Mass358.04
IUPAC Name[[6-(4-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea
SMILESC#CCSc1nc(NNC(N)=O)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H11ClN6OS/c1-2-7-24-15-19-12(9-3-5-10(16)6-4-9)11(8-17)13(20-15)21-22-14(18)23/h1,3-6H,7H2,(H3,18,22,23)(H,19,20,21)
InChIKeyXTCJNMWJYBEPKQ-UHFFFAOYSA-N
XLogP2.39
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.81
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[[5-Cyano-6-(4-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea
CID 87056305
[[5-Cyano-6-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea
CID 87056306
[[6-(3-Chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea
CID 87056308
4-Chloro-6-(4-chlorophenyl)-2-(prop-2-yn-1-ylthio)pyrimidine-5-carbonitrile
CID 87057352
[(5-Cyano-6-phenyl-2-prop-2-ynylsulfanylpyrimidin-4-yl)amino]thiourea
CID 87057443
[[6-(4-Chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
CID 87057444
[[5-Cyano-6-(3,4-difluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
CID 87057446
[[5-Cyano-6-(4-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
CID 87057448
[[5-Cyano-6-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
CID 87057533
[[6-(3-Chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
CID 87057535
[[5-Cyano-6-(3,4-difluorophenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea
CID 87057538
[[5-Cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
CID 118733202

Frequently Asked Questions

What is the IUPAC name of [[6-(4-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea?
The IUPAC name of [[6-(4-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea (CID 87057539) is [[6-(4-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea.
What is the SMILES notation for [[6-(4-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea?
The canonical SMILES for [[6-(4-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea is C#CCSc1nc(NNC(N)=O)c(C#N)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of [[6-(4-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea?
The InChIKey is XTCJNMWJYBEPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN6OS/c1-2-7-24-15-19-12(9-3-5-10(16)6-4-9)11(8-17)13(20-15)21-22-14(18)23/h1,3-6H,7H2,(H3,18,22,23)(H,19,20,21).
What are the key properties of [[6-(4-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea?
[[6-(4-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea has a molecular weight of 358.81 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-(4-chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea is sourced from PubChem (CID 87057539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).