1-(2,4-dichlorophenyl)-3-(4-imino-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiourea

C18H13Cl2N7S — CID 2814572

IUPAC1-(2,4-dichlorophenyl)-3-(4-imino-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiourea
SMILES[H]/N=c1\c2cnn(-c3ccccc3)c2ncn1NC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H13Cl2N7S/c19-11-6-7-15(14(20)8-11)24-18(28)25-26-10-22-17-13(16(26)21)9-23-27(17)12-4-2-1-3-5-12/h1-10,21H,(H2,24,25,28)/b21-16+
InChIKeyQALZEXRDELVTIM-LTGZKZEYSA-N
MW430.32 g/mol
LogP3.95
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-3-(4-imino-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiourea

1-(2,4-dichlorophenyl)-3-(4-imino-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiourea (PubChem CID 2814572) has the molecular formula C18H13Cl2N7S and a molecular weight of 430.32 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-(4-imino-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-(4-imino-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiourea
PubChem CID2814572
Molecular FormulaC18H13Cl2N7S
Molecular Weight430.32 g/mol
Exact Mass429.03
IUPAC Name1-(2,4-dichlorophenyl)-3-(4-imino-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiourea
SMILES[H]/N=c1\c2cnn(-c3ccccc3)c2ncn1NC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H13Cl2N7S/c19-11-6-7-15(14(20)8-11)24-18(28)25-26-10-22-17-13(16(26)21)9-23-27(17)12-4-2-1-3-5-12/h1-10,21H,(H2,24,25,28)/b21-16+
InChIKeyQALZEXRDELVTIM-LTGZKZEYSA-N
XLogP3.95
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.32
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2,4-dichlorophenyl)-3-(4-imino-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-(4-imino-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiourea (CID 2814572) is 1-(2,4-dichlorophenyl)-3-(4-imino-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-(4-imino-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-(4-imino-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiourea is [H]/N=c1\c2cnn(-c3ccccc3)c2ncn1NC(=S)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-(4-imino-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiourea?
The InChIKey is QALZEXRDELVTIM-LTGZKZEYSA-N. The full InChI is InChI=1S/C18H13Cl2N7S/c19-11-6-7-15(14(20)8-11)24-18(28)25-26-10-22-17-13(16(26)21)9-23-27(17)12-4-2-1-3-5-12/h1-10,21H,(H2,24,25,28)/b21-16+.
What are the key properties of 1-(2,4-dichlorophenyl)-3-(4-imino-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiourea?
1-(2,4-dichlorophenyl)-3-(4-imino-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiourea has a molecular weight of 430.32 g/mol, XLogP of 3.95, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-(4-imino-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiourea is sourced from PubChem (CID 2814572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).