1-benzamido-3-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)thiourea

C23H21N3O2S — CID 3004031

IUPAC1-benzamido-3-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)thiourea
SMILESO=C(NNC(=S)NC1CC(c2ccccc2)Oc2ccccc21)c1ccccc1
InChIInChI=1S/C23H21N3O2S/c27-22(17-11-5-2-6-12-17)25-26-23(29)24-19-15-21(16-9-3-1-4-10-16)28-20-14-8-7-13-18(19)20/h1-14,19,21H,15H2,(H,25,27)(H2,24,26,29)
InChIKeyCCSPQOLQLJHPHB-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.06
Rot. Bonds3

About 1-benzamido-3-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)thiourea

1-benzamido-3-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)thiourea (PubChem CID 3004031) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-benzamido-3-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)thiourea.

Molecular Properties

Compound Name1-benzamido-3-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)thiourea
PubChem CID3004031
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name1-benzamido-3-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)thiourea
SMILESO=C(NNC(=S)NC1CC(c2ccccc2)Oc2ccccc21)c1ccccc1
InChIInChI=1S/C23H21N3O2S/c27-22(17-11-5-2-6-12-17)25-26-23(29)24-19-15-21(16-9-3-1-4-10-16)28-20-14-8-7-13-18(19)20/h1-14,19,21H,15H2,(H,25,27)(H2,24,26,29)
InChIKeyCCSPQOLQLJHPHB-UHFFFAOYSA-N
XLogP4.06
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-benzamido-3-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)thiourea?
The IUPAC name of 1-benzamido-3-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)thiourea (CID 3004031) is 1-benzamido-3-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)thiourea.
What is the SMILES notation for 1-benzamido-3-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)thiourea?
The canonical SMILES for 1-benzamido-3-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)thiourea is O=C(NNC(=S)NC1CC(c2ccccc2)Oc2ccccc21)c1ccccc1.
What is the InChIKey of 1-benzamido-3-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)thiourea?
The InChIKey is CCSPQOLQLJHPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c27-22(17-11-5-2-6-12-17)25-26-23(29)24-19-15-21(16-9-3-1-4-10-16)28-20-14-8-7-13-18(19)20/h1-14,19,21H,15H2,(H,25,27)(H2,24,26,29).
What are the key properties of 1-benzamido-3-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)thiourea?
1-benzamido-3-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)thiourea has a molecular weight of 403.51 g/mol, XLogP of 4.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzamido-3-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)thiourea is sourced from PubChem (CID 3004031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).