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

C22H20Cl2N6O3S2 — CID 118733321

IUPAC[[5-cyano-2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea
SMILESCOc1cc(-c2nc(SCc3ccc(Cl)c(Cl)c3)nc(NNC(N)=S)c2C#N)cc(OC)c1OC
InChIInChI=1S/C22H20Cl2N6O3S2/c1-31-16-7-12(8-17(32-2)19(16)33-3)18-13(9-25)20(29-30-21(26)34)28-22(27-18)35-10-11-4-5-14(23)15(24)6-11/h4-8H,10H2,1-3H3,(H3,26,30,34)(H,27,28,29)
InChIKeyIAJKPMVARMHUQK-UHFFFAOYSA-N
MW551.48 g/mol
LogP4.80
Rot. Bonds9

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

[[5-cyano-2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea (PubChem CID 118733321) has the molecular formula C22H20Cl2N6O3S2 and a molecular weight of 551.48 g/mol. Its IUPAC name is [[5-cyano-2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea.

Molecular Properties

Compound Name[[5-cyano-2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea
PubChem CID118733321
Molecular FormulaC22H20Cl2N6O3S2
Molecular Weight551.48 g/mol
Exact Mass550.04
IUPAC Name[[5-cyano-2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea
SMILESCOc1cc(-c2nc(SCc3ccc(Cl)c(Cl)c3)nc(NNC(N)=S)c2C#N)cc(OC)c1OC
InChIInChI=1S/C22H20Cl2N6O3S2/c1-31-16-7-12(8-17(32-2)19(16)33-3)18-13(9-25)20(29-30-21(26)34)28-22(27-18)35-10-11-4-5-14(23)15(24)6-11/h4-8H,10H2,1-3H3,(H3,26,30,34)(H,27,28,29)
InChIKeyIAJKPMVARMHUQK-UHFFFAOYSA-N
XLogP4.80
TPSA127.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.48
LogP ≤ 54.80
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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Frequently Asked Questions

What is the IUPAC name of [[5-cyano-2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea?
The IUPAC name of [[5-cyano-2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea (CID 118733321) is [[5-cyano-2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea.
What is the SMILES notation for [[5-cyano-2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea?
The canonical SMILES for [[5-cyano-2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea is COc1cc(-c2nc(SCc3ccc(Cl)c(Cl)c3)nc(NNC(N)=S)c2C#N)cc(OC)c1OC.
What is the InChIKey of [[5-cyano-2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea?
The InChIKey is IAJKPMVARMHUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N6O3S2/c1-31-16-7-12(8-17(32-2)19(16)33-3)18-13(9-25)20(29-30-21(26)34)28-22(27-18)35-10-11-4-5-14(23)15(24)6-11/h4-8H,10H2,1-3H3,(H3,26,30,34)(H,27,28,29).
What are the key properties of [[5-cyano-2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea?
[[5-cyano-2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea has a molecular weight of 551.48 g/mol, XLogP of 4.80, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-cyano-2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea is sourced from PubChem (CID 118733321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).