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

C18H18N6OS — CID 87056305

IUPAC[[5-cyano-6-(4-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea
SMILESC#CCSc1nc(NNC(N)=O)c(C#N)c(-c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C18H18N6OS/c1-4-9-26-18-21-15(13-7-5-12(6-8-13)11(2)3)14(10-19)16(22-18)23-24-17(20)25/h1,5-8,11H,9H2,2-3H3,(H3,20,24,25)(H,21,22,23)
InChIKeyPIKBOZAQYIHUGC-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.86
Rot. Bonds6

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

[[5-cyano-6-(4-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea (PubChem CID 87056305) has the molecular formula C18H18N6OS and a molecular weight of 366.45 g/mol. Its IUPAC name is [[5-cyano-6-(4-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea.

Molecular Properties

Compound Name[[5-cyano-6-(4-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea
PubChem CID87056305
Molecular FormulaC18H18N6OS
Molecular Weight366.45 g/mol
Exact Mass366.13
IUPAC Name[[5-cyano-6-(4-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea
SMILESC#CCSc1nc(NNC(N)=O)c(C#N)c(-c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C18H18N6OS/c1-4-9-26-18-21-15(13-7-5-12(6-8-13)11(2)3)14(10-19)16(22-18)23-24-17(20)25/h1,5-8,11H,9H2,2-3H3,(H3,20,24,25)(H,21,22,23)
InChIKeyPIKBOZAQYIHUGC-UHFFFAOYSA-N
XLogP2.86
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.86
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-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
[(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
[[6-(4-Bromophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
CID 87057447
[[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
[[6-(4-Chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea
CID 87057539
[[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 [[5-cyano-6-(4-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea?
The IUPAC name of [[5-cyano-6-(4-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea (CID 87056305) is [[5-cyano-6-(4-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea.
What is the SMILES notation for [[5-cyano-6-(4-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea?
The canonical SMILES for [[5-cyano-6-(4-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea is C#CCSc1nc(NNC(N)=O)c(C#N)c(-c2ccc(C(C)C)cc2)n1.
What is the InChIKey of [[5-cyano-6-(4-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea?
The InChIKey is PIKBOZAQYIHUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6OS/c1-4-9-26-18-21-15(13-7-5-12(6-8-13)11(2)3)14(10-19)16(22-18)23-24-17(20)25/h1,5-8,11H,9H2,2-3H3,(H3,20,24,25)(H,21,22,23).
What are the key properties of [[5-cyano-6-(4-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea?
[[5-cyano-6-(4-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea has a molecular weight of 366.45 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-cyano-6-(4-propan-2-ylphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea is sourced from PubChem (CID 87056305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).