1-(2-ethoxyphenyl)-3-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]thiourea

C27H23N5O2S — CID 177377918

IUPAC1-(2-ethoxyphenyl)-3-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]thiourea
SMILESCCOc1ccccc1NC(=S)NNC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIInChI=1S/C27H23N5O2S/c1-2-34-23-15-9-8-14-21(23)30-27(35)32-31-26(33)22-16-19-18-12-6-7-13-20(18)28-25(19)24(29-22)17-10-4-3-5-11-17/h3-16,28H,2H2,1H3,(H,31,33)(H2,30,32,35)
InChIKeyDUMAWJBKVVCZIC-UHFFFAOYSA-N
MW481.58 g/mol
LogP5.41
Rot. Bonds5

About 1-(2-ethoxyphenyl)-3-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]thiourea

1-(2-ethoxyphenyl)-3-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]thiourea (PubChem CID 177377918) has the molecular formula C27H23N5O2S and a molecular weight of 481.58 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]thiourea
PubChem CID177377918
Molecular FormulaC27H23N5O2S
Molecular Weight481.58 g/mol
Exact Mass481.16
IUPAC Name1-(2-ethoxyphenyl)-3-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]thiourea
SMILESCCOc1ccccc1NC(=S)NNC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIInChI=1S/C27H23N5O2S/c1-2-34-23-15-9-8-14-21(23)30-27(35)32-31-26(33)22-16-19-18-12-6-7-13-20(18)28-25(19)24(29-22)17-10-4-3-5-11-17/h3-16,28H,2H2,1H3,(H,31,33)(H2,30,32,35)
InChIKeyDUMAWJBKVVCZIC-UHFFFAOYSA-N
XLogP5.41
TPSA91.07 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(2-ethoxyphenyl)-3-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]thiourea?
The IUPAC name of 1-(2-ethoxyphenyl)-3-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]thiourea (CID 177377918) is 1-(2-ethoxyphenyl)-3-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]thiourea is CCOc1ccccc1NC(=S)NNC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]thiourea?
The InChIKey is DUMAWJBKVVCZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2S/c1-2-34-23-15-9-8-14-21(23)30-27(35)32-31-26(33)22-16-19-18-12-6-7-13-20(18)28-25(19)24(29-22)17-10-4-3-5-11-17/h3-16,28H,2H2,1H3,(H,31,33)(H2,30,32,35).
What are the key properties of 1-(2-ethoxyphenyl)-3-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]thiourea?
1-(2-ethoxyphenyl)-3-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]thiourea has a molecular weight of 481.58 g/mol, XLogP of 5.41, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]thiourea is sourced from PubChem (CID 177377918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).