1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea

C15H22Br2N2OS — CID 87656684

IUPAC1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)(C)CC(C)(C)NC(=S)Nc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C15H22Br2N2OS/c1-14(2,3)8-15(4,5)19-13(21)18-9-6-10(16)12(20)11(17)7-9/h6-7,20H,8H2,1-5H3,(H2,18,19,21)
InChIKeyPSMRBLKKGXAQHY-UHFFFAOYSA-N
MW438.23 g/mol
LogP5.42
Rot. Bonds3

About 1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea

1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea (PubChem CID 87656684) has the molecular formula C15H22Br2N2OS and a molecular weight of 438.23 g/mol. Its IUPAC name is 1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea.

Molecular Properties

Compound Name1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
PubChem CID87656684
Molecular FormulaC15H22Br2N2OS
Molecular Weight438.23 g/mol
Exact Mass435.98
IUPAC Name1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)(C)CC(C)(C)NC(=S)Nc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C15H22Br2N2OS/c1-14(2,3)8-15(4,5)19-13(21)18-9-6-10(16)12(20)11(17)7-9/h6-7,20H,8H2,1-5H3,(H2,18,19,21)
InChIKeyPSMRBLKKGXAQHY-UHFFFAOYSA-N
XLogP5.42
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.23
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 7933553
1-(3,4-dichlorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652237
1-[4-(difluoromethoxy)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 8628147
1-[3-(trifluoromethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652248
[3-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)phenyl] N-methylcarbamate
CID 88777476
1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 87655608
1-(3,5-dimethoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652823
2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide
CID 5259055
1-(1,3-thiazol-2-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 117060575
1-tert-butyl-3-(3,5-dimethylphenyl)thiourea
CID 8620651
4-bromo-3-chloro-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 81307457
1-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 17276890

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The IUPAC name of 1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea (CID 87656684) is 1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea.
What is the SMILES notation for 1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The canonical SMILES for 1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea is CC(C)(C)CC(C)(C)NC(=S)Nc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The InChIKey is PSMRBLKKGXAQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Br2N2OS/c1-14(2,3)8-15(4,5)19-13(21)18-9-6-10(16)12(20)11(17)7-9/h6-7,20H,8H2,1-5H3,(H2,18,19,21).
What are the key properties of 1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea has a molecular weight of 438.23 g/mol, XLogP of 5.42, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea is sourced from PubChem (CID 87656684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).