3-(4-bromo-2-chlorophenyl)-1,1-di(butan-2-yl)thiourea

C15H22BrClN2S — CID 17299786

IUPAC3-(4-bromo-2-chlorophenyl)-1,1-di(butan-2-yl)thiourea
SMILESCCC(C)N(C(=S)Nc1ccc(Br)cc1Cl)C(C)CC
InChIInChI=1S/C15H22BrClN2S/c1-5-10(3)19(11(4)6-2)15(20)18-14-8-7-12(16)9-13(14)17/h7-11H,5-6H2,1-4H3,(H,18,20)
InChIKeyINGRURIVCQFXGL-UHFFFAOYSA-N
MW377.78 g/mol
LogP5.70
Rot. Bonds5

About 3-(4-bromo-2-chlorophenyl)-1,1-di(butan-2-yl)thiourea

3-(4-bromo-2-chlorophenyl)-1,1-di(butan-2-yl)thiourea (PubChem CID 17299786) has the molecular formula C15H22BrClN2S and a molecular weight of 377.78 g/mol. Its IUPAC name is 3-(4-bromo-2-chlorophenyl)-1,1-di(butan-2-yl)thiourea.

Molecular Properties

Compound Name3-(4-bromo-2-chlorophenyl)-1,1-di(butan-2-yl)thiourea
PubChem CID17299786
Molecular FormulaC15H22BrClN2S
Molecular Weight377.78 g/mol
Exact Mass376.04
IUPAC Name3-(4-bromo-2-chlorophenyl)-1,1-di(butan-2-yl)thiourea
SMILESCCC(C)N(C(=S)Nc1ccc(Br)cc1Cl)C(C)CC
InChIInChI=1S/C15H22BrClN2S/c1-5-10(3)19(11(4)6-2)15(20)18-14-8-7-12(16)9-13(14)17/h7-11H,5-6H2,1-4H3,(H,18,20)
InChIKeyINGRURIVCQFXGL-UHFFFAOYSA-N
XLogP5.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.78
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-chlorophenyl)-2-ethylbutanamide
CID 17312049
1-(4-bromo-2-chlorophenyl)-3-(4-bromo-2-ethylphenyl)thiourea
CID 19687725
(4-bromo-2-chlorophenyl)thiourea
CID 43168183
1-(4-bromo-2-chlorophenyl)-3-(1-phenylpropyl)thiourea
CID 19675328
1-(4-bromo-2-chlorophenyl)-3-[1-(4-ethylphenyl)ethyl]thiourea
CID 17300793
1-(4-bromo-2-chlorophenyl)-3-(2-butylphenyl)thiourea
CID 17300794
N-(4-bromo-2-chlorophenyl)-2-methyl-3-(methylamino)propanamide
CID 79196244
1-(4-bromo-2-chlorophenyl)-3-octylthiourea
CID 19651039
1-(4-bromo-2-chlorophenyl)-3-undecylthiourea
CID 19651304
2-[(4-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
CID 61195408
4-bromo-2-chloro-N-propan-2-ylaniline
CID 43236856
N-(4-bromo-2-chlorophenyl)-3-(4-propan-2-ylphenyl)propanamide
CID 53267799

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chlorophenyl)-1,1-di(butan-2-yl)thiourea?
The IUPAC name of 3-(4-bromo-2-chlorophenyl)-1,1-di(butan-2-yl)thiourea (CID 17299786) is 3-(4-bromo-2-chlorophenyl)-1,1-di(butan-2-yl)thiourea.
What is the SMILES notation for 3-(4-bromo-2-chlorophenyl)-1,1-di(butan-2-yl)thiourea?
The canonical SMILES for 3-(4-bromo-2-chlorophenyl)-1,1-di(butan-2-yl)thiourea is CCC(C)N(C(=S)Nc1ccc(Br)cc1Cl)C(C)CC.
What is the InChIKey of 3-(4-bromo-2-chlorophenyl)-1,1-di(butan-2-yl)thiourea?
The InChIKey is INGRURIVCQFXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrClN2S/c1-5-10(3)19(11(4)6-2)15(20)18-14-8-7-12(16)9-13(14)17/h7-11H,5-6H2,1-4H3,(H,18,20).
What are the key properties of 3-(4-bromo-2-chlorophenyl)-1,1-di(butan-2-yl)thiourea?
3-(4-bromo-2-chlorophenyl)-1,1-di(butan-2-yl)thiourea has a molecular weight of 377.78 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chlorophenyl)-1,1-di(butan-2-yl)thiourea is sourced from PubChem (CID 17299786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).