[[5-cyano-2-[(4-fluorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea

C22H21FN6O3S2 — CID 118733322

IUPAC[[5-cyano-2-[(4-fluorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea
SMILESCOc1cc(-c2nc(SCc3ccc(F)cc3)nc(NNC(N)=S)c2C#N)cc(OC)c1OC
InChIInChI=1S/C22H21FN6O3S2/c1-30-16-8-13(9-17(31-2)19(16)32-3)18-15(10-24)20(28-29-21(25)33)27-22(26-18)34-11-12-4-6-14(23)7-5-12/h4-9H,11H2,1-3H3,(H3,25,29,33)(H,26,27,28)
InChIKeyQHMXVVUJANHNJP-UHFFFAOYSA-N
MW500.58 g/mol
LogP3.63
Rot. Bonds9

About [[5-cyano-2-[(4-fluorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea

[[5-cyano-2-[(4-fluorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea (PubChem CID 118733322) has the molecular formula C22H21FN6O3S2 and a molecular weight of 500.58 g/mol. Its IUPAC name is [[5-cyano-2-[(4-fluorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea.

Molecular Properties

Compound Name[[5-cyano-2-[(4-fluorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea
PubChem CID118733322
Molecular FormulaC22H21FN6O3S2
Molecular Weight500.58 g/mol
Exact Mass500.11
IUPAC Name[[5-cyano-2-[(4-fluorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea
SMILESCOc1cc(-c2nc(SCc3ccc(F)cc3)nc(NNC(N)=S)c2C#N)cc(OC)c1OC
InChIInChI=1S/C22H21FN6O3S2/c1-30-16-8-13(9-17(31-2)19(16)32-3)18-15(10-24)20(28-29-21(25)33)27-22(26-18)34-11-12-4-6-14(23)7-5-12/h4-9H,11H2,1-3H3,(H3,25,29,33)(H,26,27,28)
InChIKeyQHMXVVUJANHNJP-UHFFFAOYSA-N
XLogP3.63
TPSA127.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-Amino-4-phenyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166626065
[[5-Cyano-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea
CID 87057445
4-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155551673
Dcn1-ubc12-IN-1
CID 163196274
2-[(4-Methoxyphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166626271
2-Benzylsulfanyl-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166627756
2-Benzylsulfanyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166628025
2-[(3-Methylphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166629819
4-(1-Methyltetrazol-5-yl)sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166634535
2-(Methylamino)-4-phenyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166635222
4-(1-Methyltetrazol-5-yl)sulfanyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166636334
[[5-Cyano-6-(3-methoxyphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
CID 87057537

Frequently Asked Questions

What is the IUPAC name of [[5-cyano-2-[(4-fluorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea?
The IUPAC name of [[5-cyano-2-[(4-fluorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea (CID 118733322) is [[5-cyano-2-[(4-fluorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea.
What is the SMILES notation for [[5-cyano-2-[(4-fluorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea?
The canonical SMILES for [[5-cyano-2-[(4-fluorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea is COc1cc(-c2nc(SCc3ccc(F)cc3)nc(NNC(N)=S)c2C#N)cc(OC)c1OC.
What is the InChIKey of [[5-cyano-2-[(4-fluorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea?
The InChIKey is QHMXVVUJANHNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3S2/c1-30-16-8-13(9-17(31-2)19(16)32-3)18-15(10-24)20(28-29-21(25)33)27-22(26-18)34-11-12-4-6-14(23)7-5-12/h4-9H,11H2,1-3H3,(H3,25,29,33)(H,26,27,28).
What are the key properties of [[5-cyano-2-[(4-fluorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea?
[[5-cyano-2-[(4-fluorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea has a molecular weight of 500.58 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-cyano-2-[(4-fluorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea is sourced from PubChem (CID 118733322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).