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

C18H18Cl2N2OS — CID 11531028

IUPAC1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea
SMILESCC1(C)CC(NC(=S)Nc2ccc(Cl)cc2)c2cc(Cl)ccc2O1
InChIInChI=1S/C18H18Cl2N2OS/c1-18(2)10-15(14-9-12(20)5-8-16(14)23-18)22-17(24)21-13-6-3-11(19)4-7-13/h3-9,15H,10H2,1-2H3,(H2,21,22,24)
InChIKeySKUYPXYVTWCBMM-UHFFFAOYSA-N
MW381.33 g/mol
LogP5.58
Rot. Bonds2

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

1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea (PubChem CID 11531028) has the molecular formula C18H18Cl2N2OS and a molecular weight of 381.33 g/mol. Its IUPAC name is 1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea
PubChem CID11531028
Molecular FormulaC18H18Cl2N2OS
Molecular Weight381.33 g/mol
Exact Mass380.05
IUPAC Name1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea
SMILESCC1(C)CC(NC(=S)Nc2ccc(Cl)cc2)c2cc(Cl)ccc2O1
InChIInChI=1S/C18H18Cl2N2OS/c1-18(2)10-15(14-9-12(20)5-8-16(14)23-18)22-17(24)21-13-6-3-11(19)4-7-13/h3-9,15H,10H2,1-2H3,(H2,21,22,24)
InChIKeySKUYPXYVTWCBMM-UHFFFAOYSA-N
XLogP5.58
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.33
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Chloro-2-methylphenyl)-3-(3-methoxybenzyl)thiourea
CID 895511
1-(6-Chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-cyanophenyl)thiourea
CID 11581522
1-[4-(4-Chlorophenoxy)phenyl]-3-(1-phenylethyl)thiourea
CID 2725285
1-(6-Chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-cyanophenyl)thiourea
CID 11530833
1-(3-Chlorophenyl)-3-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 11559637
1-(6-Chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-chlorophenyl)thiourea
CID 11567105
1-(6-Chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-chlorophenyl)urea
CID 11574142
1-(6-Bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea
CID 11589945
1-(6-Chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)urea
CID 11675001
1-(3-Chlorophenyl)-3-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea
CID 11695964
1-(4-Chlorophenyl)-3-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 11696269
1-(6-Bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-chlorophenyl)thiourea
CID 11704565

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea (CID 11531028) is 1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea is CC1(C)CC(NC(=S)Nc2ccc(Cl)cc2)c2cc(Cl)ccc2O1.
What is the InChIKey of 1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea?
The InChIKey is SKUYPXYVTWCBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2OS/c1-18(2)10-15(14-9-12(20)5-8-16(14)23-18)22-17(24)21-13-6-3-11(19)4-7-13/h3-9,15H,10H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea?
1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea has a molecular weight of 381.33 g/mol, XLogP of 5.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 11531028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).