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

C18H18ClFN2OS — CID 11559637

IUPAC1-(3-chlorophenyl)-3-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
SMILESCC1(C)CC(NC(=S)Nc2cccc(Cl)c2)c2cc(F)ccc2O1
InChIInChI=1S/C18H18ClFN2OS/c1-18(2)10-15(14-9-12(20)6-7-16(14)23-18)22-17(24)21-13-5-3-4-11(19)8-13/h3-9,15H,10H2,1-2H3,(H2,21,22,24)
InChIKeyKBMWBCPCHKPQJT-UHFFFAOYSA-N
MW364.87 g/mol
LogP5.07
Rot. Bonds2

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

1-(3-chlorophenyl)-3-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea (PubChem CID 11559637) has the molecular formula C18H18ClFN2OS and a molecular weight of 364.87 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
PubChem CID11559637
Molecular FormulaC18H18ClFN2OS
Molecular Weight364.87 g/mol
Exact Mass364.08
IUPAC Name1-(3-chlorophenyl)-3-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
SMILESCC1(C)CC(NC(=S)Nc2cccc(Cl)c2)c2cc(F)ccc2O1
InChIInChI=1S/C18H18ClFN2OS/c1-18(2)10-15(14-9-12(20)6-7-16(14)23-18)22-17(24)21-13-5-3-4-11(19)8-13/h3-9,15H,10H2,1-2H3,(H2,21,22,24)
InChIKeyKBMWBCPCHKPQJT-UHFFFAOYSA-N
XLogP5.07
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.87
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea (CID 11559637) is 1-(3-chlorophenyl)-3-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea is CC1(C)CC(NC(=S)Nc2cccc(Cl)c2)c2cc(F)ccc2O1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea?
The InChIKey is KBMWBCPCHKPQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2OS/c1-18(2)10-15(14-9-12(20)6-7-16(14)23-18)22-17(24)21-13-5-3-4-11(19)8-13/h3-9,15H,10H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-(3-chlorophenyl)-3-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea?
1-(3-chlorophenyl)-3-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea has a molecular weight of 364.87 g/mol, XLogP of 5.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea is sourced from PubChem (CID 11559637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).