1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)thiourea

C21H19N5S2 — CID 6539974

IUPAC1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C21H19N5S2/c1-12-4-3-5-16(10-12)26-21(27)25-15-8-6-14(7-9-15)17-13(2)28-20-18(17)19(22)23-11-24-20/h3-11H,1-2H3,(H2,22,23,24)(H2,25,26,27)
InChIKeyIBFABHGKFYTKND-UHFFFAOYSA-N
MW405.55 g/mol
LogP5.37
Rot. Bonds3

About 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)thiourea

1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)thiourea (PubChem CID 6539974) has the molecular formula C21H19N5S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)thiourea
PubChem CID6539974
Molecular FormulaC21H19N5S2
Molecular Weight405.55 g/mol
Exact Mass405.11
IUPAC Name1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C21H19N5S2/c1-12-4-3-5-16(10-12)26-21(27)25-15-8-6-14(7-9-15)17-13(2)28-20-18(17)19(22)23-11-24-20/h3-11H,1-2H3,(H2,22,23,24)(H2,25,26,27)
InChIKeyIBFABHGKFYTKND-UHFFFAOYSA-N
XLogP5.37
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.55
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)thiourea (CID 6539974) is 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)thiourea?
The InChIKey is IBFABHGKFYTKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5S2/c1-12-4-3-5-16(10-12)26-21(27)25-15-8-6-14(7-9-15)17-13(2)28-20-18(17)19(22)23-11-24-20/h3-11H,1-2H3,(H2,22,23,24)(H2,25,26,27).
What are the key properties of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)thiourea?
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)thiourea has a molecular weight of 405.55 g/mol, XLogP of 5.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 6539974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).