1-[(7-methyl-4-phenylquinazolin-2-yl)amino]-3-(2-phenylethyl)thiourea

C24H23N5S — CID 99803071

IUPAC1-[(7-methyl-4-phenylquinazolin-2-yl)amino]-3-(2-phenylethyl)thiourea
SMILESCc1ccc2c(-c3ccccc3)nc(NNC(=S)NCCc3ccccc3)nc2c1
InChIInChI=1S/C24H23N5S/c1-17-12-13-20-21(16-17)26-23(27-22(20)19-10-6-3-7-11-19)28-29-24(30)25-15-14-18-8-4-2-5-9-18/h2-13,16H,14-15H2,1H3,(H2,25,29,30)(H,26,27,28)
InChIKeyBNXMXOXYNHFLHD-UHFFFAOYSA-N
MW413.55 g/mol
LogP4.64
Rot. Bonds6

About 1-[(7-methyl-4-phenylquinazolin-2-yl)amino]-3-(2-phenylethyl)thiourea

1-[(7-methyl-4-phenylquinazolin-2-yl)amino]-3-(2-phenylethyl)thiourea (PubChem CID 99803071) has the molecular formula C24H23N5S and a molecular weight of 413.55 g/mol. Its IUPAC name is 1-[(7-methyl-4-phenylquinazolin-2-yl)amino]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(7-methyl-4-phenylquinazolin-2-yl)amino]-3-(2-phenylethyl)thiourea
PubChem CID99803071
Molecular FormulaC24H23N5S
Molecular Weight413.55 g/mol
Exact Mass413.17
IUPAC Name1-[(7-methyl-4-phenylquinazolin-2-yl)amino]-3-(2-phenylethyl)thiourea
SMILESCc1ccc2c(-c3ccccc3)nc(NNC(=S)NCCc3ccccc3)nc2c1
InChIInChI=1S/C24H23N5S/c1-17-12-13-20-21(16-17)26-23(27-22(20)19-10-6-3-7-11-19)28-29-24(30)25-15-14-18-8-4-2-5-9-18/h2-13,16H,14-15H2,1H3,(H2,25,29,30)(H,26,27,28)
InChIKeyBNXMXOXYNHFLHD-UHFFFAOYSA-N
XLogP4.64
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 54.64
H-Bond Donors ≤ 53
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-[(7-methyl-4-phenylquinazolin-2-yl)amino]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[(7-methyl-4-phenylquinazolin-2-yl)amino]-3-(2-phenylethyl)thiourea (CID 99803071) is 1-[(7-methyl-4-phenylquinazolin-2-yl)amino]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[(7-methyl-4-phenylquinazolin-2-yl)amino]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[(7-methyl-4-phenylquinazolin-2-yl)amino]-3-(2-phenylethyl)thiourea is Cc1ccc2c(-c3ccccc3)nc(NNC(=S)NCCc3ccccc3)nc2c1.
What is the InChIKey of 1-[(7-methyl-4-phenylquinazolin-2-yl)amino]-3-(2-phenylethyl)thiourea?
The InChIKey is BNXMXOXYNHFLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5S/c1-17-12-13-20-21(16-17)26-23(27-22(20)19-10-6-3-7-11-19)28-29-24(30)25-15-14-18-8-4-2-5-9-18/h2-13,16H,14-15H2,1H3,(H2,25,29,30)(H,26,27,28).
What are the key properties of 1-[(7-methyl-4-phenylquinazolin-2-yl)amino]-3-(2-phenylethyl)thiourea?
1-[(7-methyl-4-phenylquinazolin-2-yl)amino]-3-(2-phenylethyl)thiourea has a molecular weight of 413.55 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-methyl-4-phenylquinazolin-2-yl)amino]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 99803071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).