1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylthiourea

C20H17N5OS — CID 52946083

IUPAC1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylthiourea
SMILESCn1ccc2ncnc(Oc3ccc(NC(=S)Nc4ccccc4)cc3)c21
InChIInChI=1S/C20H17N5OS/c1-25-12-11-17-18(25)19(22-13-21-17)26-16-9-7-15(8-10-16)24-20(27)23-14-5-3-2-4-6-14/h2-13H,1H3,(H2,23,24,27)
InChIKeySJZNSBRUTSNXEG-UHFFFAOYSA-N
MW375.46 g/mol
LogP4.57
Rot. Bonds4

About 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylthiourea

1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylthiourea (PubChem CID 52946083) has the molecular formula C20H17N5OS and a molecular weight of 375.46 g/mol. Its IUPAC name is 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylthiourea
PubChem CID52946083
Molecular FormulaC20H17N5OS
Molecular Weight375.46 g/mol
Exact Mass375.12
IUPAC Name1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylthiourea
SMILESCn1ccc2ncnc(Oc3ccc(NC(=S)Nc4ccccc4)cc3)c21
InChIInChI=1S/C20H17N5OS/c1-25-12-11-17-18(25)19(22-13-21-17)26-16-9-7-15(8-10-16)24-20(27)23-14-5-3-2-4-6-14/h2-13H,1H3,(H2,23,24,27)
InChIKeySJZNSBRUTSNXEG-UHFFFAOYSA-N
XLogP4.57
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 54.57
H-Bond Donors ≤ 52
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-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylthiourea?
The IUPAC name of 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylthiourea (CID 52946083) is 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylthiourea?
The canonical SMILES for 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylthiourea is Cn1ccc2ncnc(Oc3ccc(NC(=S)Nc4ccccc4)cc3)c21.
What is the InChIKey of 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylthiourea?
The InChIKey is SJZNSBRUTSNXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS/c1-25-12-11-17-18(25)19(22-13-21-17)26-16-9-7-15(8-10-16)24-20(27)23-14-5-3-2-4-6-14/h2-13H,1H3,(H2,23,24,27).
What are the key properties of 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylthiourea?
1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylthiourea has a molecular weight of 375.46 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylthiourea is sourced from PubChem (CID 52946083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).