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

C18H18BrN3O3S — CID 11604515

IUPAC1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)thiourea
SMILESCC1(C)CC(NC(=S)Nc2ccc([N+](=O)[O-])cc2)c2cc(Br)ccc2O1
InChIInChI=1S/C18H18BrN3O3S/c1-18(2)10-15(14-9-11(19)3-8-16(14)25-18)21-17(26)20-12-4-6-13(7-5-12)22(23)24/h3-9,15H,10H2,1-2H3,(H2,20,21,26)
InChIKeyWVQRNYQXPPQDMD-UHFFFAOYSA-N
MW436.33 g/mol
LogP4.95
Rot. Bonds3

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

1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)thiourea (PubChem CID 11604515) has the molecular formula C18H18BrN3O3S and a molecular weight of 436.33 g/mol. Its IUPAC name is 1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)thiourea
PubChem CID11604515
Molecular FormulaC18H18BrN3O3S
Molecular Weight436.33 g/mol
Exact Mass435.03
IUPAC Name1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)thiourea
SMILESCC1(C)CC(NC(=S)Nc2ccc([N+](=O)[O-])cc2)c2cc(Br)ccc2O1
InChIInChI=1S/C18H18BrN3O3S/c1-18(2)10-15(14-9-11(19)3-8-16(14)25-18)21-17(26)20-12-4-6-13(7-5-12)22(23)24/h3-9,15H,10H2,1-2H3,(H2,20,21,26)
InChIKeyWVQRNYQXPPQDMD-UHFFFAOYSA-N
XLogP4.95
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720746
1-(3-bromophenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155107
1-pyridin-4-yl-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215895
1-(3,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155102
1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea
CID 99997514
1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133154476
1-(4-bromo-2-fluorophenyl)-3-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133216010
ethyl N-[4-[(4-cyanophenyl)carbamothioylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate
CID 162663035
1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylphenyl)thiourea
CID 100683778
1-(3,4-dimethylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720623
1-(4-chlorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719343
1-(3-methylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719206

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)thiourea (CID 11604515) is 1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)thiourea is CC1(C)CC(NC(=S)Nc2ccc([N+](=O)[O-])cc2)c2cc(Br)ccc2O1.
What is the InChIKey of 1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)thiourea?
The InChIKey is WVQRNYQXPPQDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3S/c1-18(2)10-15(14-9-11(19)3-8-16(14)25-18)21-17(26)20-12-4-6-13(7-5-12)22(23)24/h3-9,15H,10H2,1-2H3,(H2,20,21,26).
What are the key properties of 1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)thiourea?
1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)thiourea has a molecular weight of 436.33 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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-nitrophenyl)thiourea is sourced from PubChem (CID 11604515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).