1-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)furo[2,3-b]pyridine-2-carbonyl]amino]-3-phenylthiourea

C26H21N5O3S — CID 2816099

IUPAC1-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)furo[2,3-b]pyridine-2-carbonyl]amino]-3-phenylthiourea
SMILESCc1ccc(-c2cc(-c3ccco3)c3c(N)c(C(=O)NNC(=S)Nc4ccccc4)oc3n2)cc1
InChIInChI=1S/C26H21N5O3S/c1-15-9-11-16(12-10-15)19-14-18(20-8-5-13-33-20)21-22(27)23(34-25(21)29-19)24(32)30-31-26(35)28-17-6-3-2-4-7-17/h2-14H,27H2,1H3,(H,30,32)(H2,28,31,35)
InChIKeyJLEQVSSEPYQSMW-UHFFFAOYSA-N
MW483.55 g/mol
LogP5.28
Rot. Bonds4

About 1-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)furo[2,3-b]pyridine-2-carbonyl]amino]-3-phenylthiourea

1-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)furo[2,3-b]pyridine-2-carbonyl]amino]-3-phenylthiourea (PubChem CID 2816099) has the molecular formula C26H21N5O3S and a molecular weight of 483.55 g/mol. Its IUPAC name is 1-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)furo[2,3-b]pyridine-2-carbonyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)furo[2,3-b]pyridine-2-carbonyl]amino]-3-phenylthiourea
PubChem CID2816099
Molecular FormulaC26H21N5O3S
Molecular Weight483.55 g/mol
Exact Mass483.14
IUPAC Name1-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)furo[2,3-b]pyridine-2-carbonyl]amino]-3-phenylthiourea
SMILESCc1ccc(-c2cc(-c3ccco3)c3c(N)c(C(=O)NNC(=S)Nc4ccccc4)oc3n2)cc1
InChIInChI=1S/C26H21N5O3S/c1-15-9-11-16(12-10-15)19-14-18(20-8-5-13-33-20)21-22(27)23(34-25(21)29-19)24(32)30-31-26(35)28-17-6-3-2-4-7-17/h2-14H,27H2,1H3,(H,30,32)(H2,28,31,35)
InChIKeyJLEQVSSEPYQSMW-UHFFFAOYSA-N
XLogP5.28
TPSA118.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 1-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)furo[2,3-b]pyridine-2-carbonyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)furo[2,3-b]pyridine-2-carbonyl]amino]-3-phenylthiourea (CID 2816099) is 1-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)furo[2,3-b]pyridine-2-carbonyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)furo[2,3-b]pyridine-2-carbonyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)furo[2,3-b]pyridine-2-carbonyl]amino]-3-phenylthiourea is Cc1ccc(-c2cc(-c3ccco3)c3c(N)c(C(=O)NNC(=S)Nc4ccccc4)oc3n2)cc1.
What is the InChIKey of 1-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)furo[2,3-b]pyridine-2-carbonyl]amino]-3-phenylthiourea?
The InChIKey is JLEQVSSEPYQSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3S/c1-15-9-11-16(12-10-15)19-14-18(20-8-5-13-33-20)21-22(27)23(34-25(21)29-19)24(32)30-31-26(35)28-17-6-3-2-4-7-17/h2-14H,27H2,1H3,(H,30,32)(H2,28,31,35).
What are the key properties of 1-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)furo[2,3-b]pyridine-2-carbonyl]amino]-3-phenylthiourea?
1-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)furo[2,3-b]pyridine-2-carbonyl]amino]-3-phenylthiourea has a molecular weight of 483.55 g/mol, XLogP of 5.28, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)furo[2,3-b]pyridine-2-carbonyl]amino]-3-phenylthiourea is sourced from PubChem (CID 2816099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).