[[5-cyano-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]thiourea

C17H20N6OS2 — CID 155926938

IUPAC[[5-cyano-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]thiourea
SMILESCOc1ccc(-c2nc(SCC(C)C)nc(NNC(N)=S)c2C#N)cc1
InChIInChI=1S/C17H20N6OS2/c1-10(2)9-26-17-20-14(11-4-6-12(24-3)7-5-11)13(8-18)15(21-17)22-23-16(19)25/h4-7,10H,9H2,1-3H3,(H3,19,23,25)(H,20,21,22)
InChIKeyQTKQVGLCEBCUGP-UHFFFAOYSA-N
MW388.52 g/mol
LogP2.93
Rot. Bonds7

About [[5-cyano-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]thiourea

[[5-cyano-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]thiourea (PubChem CID 155926938) has the molecular formula C17H20N6OS2 and a molecular weight of 388.52 g/mol. Its IUPAC name is [[5-cyano-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]thiourea.

Molecular Properties

Compound Name[[5-cyano-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]thiourea
PubChem CID155926938
Molecular FormulaC17H20N6OS2
Molecular Weight388.52 g/mol
Exact Mass388.11
IUPAC Name[[5-cyano-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]thiourea
SMILESCOc1ccc(-c2nc(SCC(C)C)nc(NNC(N)=S)c2C#N)cc1
InChIInChI=1S/C17H20N6OS2/c1-10(2)9-26-17-20-14(11-4-6-12(24-3)7-5-11)13(8-18)15(21-17)22-23-16(19)25/h4-7,10H,9H2,1-3H3,(H3,19,23,25)(H,20,21,22)
InChIKeyQTKQVGLCEBCUGP-UHFFFAOYSA-N
XLogP2.93
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.93
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'}

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Related Compounds

2-Hydrazinyl-6-(4-methoxyphenyl)pyrimidine-4-carbonitrile
CID 1414694
[[5-Cyano-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea
CID 87057445
4-(Benzylamino)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile
CID 71524930
2-Butylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 71525020
2-Hexylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 71525058
4-(4-Methoxyphenyl)-6-morpholin-4-yl-2-prop-2-enylsulfanylpyrimidine-5-carbonitrile
CID 71525059
[[5-Cyano-6-(3-methoxyphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
CID 87057537
4-Hydrazinyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile
CID 155568863
2-Benzylsulfanyl-4-(4-methoxyphenyl)-6-(2-phenylethylamino)pyrimidine-5-carbonitrile
CID 71524931
2-Benzylsulfanyl-4-(4-methoxyphenyl)-6-thiomorpholin-4-ylpyrimidine-5-carbonitrile
CID 71524973
2-Benzylsulfanyl-4-(4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-5-carbonitrile
CID 71524974
4-(4-Benzylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile
CID 71524975

Frequently Asked Questions

What is the IUPAC name of [[5-cyano-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]thiourea?
The IUPAC name of [[5-cyano-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]thiourea (CID 155926938) is [[5-cyano-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]thiourea.
What is the SMILES notation for [[5-cyano-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]thiourea?
The canonical SMILES for [[5-cyano-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]thiourea is COc1ccc(-c2nc(SCC(C)C)nc(NNC(N)=S)c2C#N)cc1.
What is the InChIKey of [[5-cyano-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]thiourea?
The InChIKey is QTKQVGLCEBCUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS2/c1-10(2)9-26-17-20-14(11-4-6-12(24-3)7-5-11)13(8-18)15(21-17)22-23-16(19)25/h4-7,10H,9H2,1-3H3,(H3,19,23,25)(H,20,21,22).
What are the key properties of [[5-cyano-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]thiourea?
[[5-cyano-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]thiourea has a molecular weight of 388.52 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-cyano-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]thiourea is sourced from PubChem (CID 155926938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).