1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea

C18H18BrClN2OS — CID 11589945

IUPAC1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea
SMILESCC1(C)CC(NC(=S)Nc2ccc(Cl)cc2)c2cc(Br)ccc2O1
InChIInChI=1S/C18H18BrClN2OS/c1-18(2)10-15(14-9-11(19)3-8-16(14)23-18)22-17(24)21-13-6-4-12(20)5-7-13/h3-9,15H,10H2,1-2H3,(H2,21,22,24)
InChIKeyXGJJLDUNEIOCCW-UHFFFAOYSA-N
MW425.78 g/mol
LogP5.69
Rot. Bonds2

About 1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea

1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea (PubChem CID 11589945) has the molecular formula C18H18BrClN2OS and a molecular weight of 425.78 g/mol. Its IUPAC name is 1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea
PubChem CID11589945
Molecular FormulaC18H18BrClN2OS
Molecular Weight425.78 g/mol
Exact Mass424.00
IUPAC Name1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea
SMILESCC1(C)CC(NC(=S)Nc2ccc(Cl)cc2)c2cc(Br)ccc2O1
InChIInChI=1S/C18H18BrClN2OS/c1-18(2)10-15(14-9-11(19)3-8-16(14)23-18)22-17(24)21-13-6-4-12(20)5-7-13/h3-9,15H,10H2,1-2H3,(H2,21,22,24)
InChIKeyXGJJLDUNEIOCCW-UHFFFAOYSA-N
XLogP5.69
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.78
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea (CID 11589945) is 1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea is CC1(C)CC(NC(=S)Nc2ccc(Cl)cc2)c2cc(Br)ccc2O1.
What is the InChIKey of 1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea?
The InChIKey is XGJJLDUNEIOCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN2OS/c1-18(2)10-15(14-9-11(19)3-8-16(14)23-18)22-17(24)21-13-6-4-12(20)5-7-13/h3-9,15H,10H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea?
1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea has a molecular weight of 425.78 g/mol, XLogP of 5.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 11589945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).