1-(4-bromo-3-chlorophenyl)-3-[(2S)-butan-2-yl]thiourea

C11H14BrClN2S — CID 100581419

IUPAC1-(4-bromo-3-chlorophenyl)-3-[(2S)-butan-2-yl]thiourea
SMILESCC[C@H](C)NC(=S)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C11H14BrClN2S/c1-3-7(2)14-11(16)15-8-4-5-9(12)10(13)6-8/h4-7H,3H2,1-2H3,(H2,14,15,16)/t7-/m0/s1
InChIKeyMAKOVUXSYNQWHJ-ZETCQYMHSA-N
MW321.67 g/mol
LogP4.19
Rot. Bonds3

About 1-(4-bromo-3-chlorophenyl)-3-[(2S)-butan-2-yl]thiourea

1-(4-bromo-3-chlorophenyl)-3-[(2S)-butan-2-yl]thiourea (PubChem CID 100581419) has the molecular formula C11H14BrClN2S and a molecular weight of 321.67 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-[(2S)-butan-2-yl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-[(2S)-butan-2-yl]thiourea
PubChem CID100581419
Molecular FormulaC11H14BrClN2S
Molecular Weight321.67 g/mol
Exact Mass319.97
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-[(2S)-butan-2-yl]thiourea
SMILESCC[C@H](C)NC(=S)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C11H14BrClN2S/c1-3-7(2)14-11(16)15-8-4-5-9(12)10(13)6-8/h4-7H,3H2,1-2H3,(H2,14,15,16)/t7-/m0/s1
InChIKeyMAKOVUXSYNQWHJ-ZETCQYMHSA-N
XLogP4.19
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.67
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea
CID 17263472
1-(4-bromo-3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100580130
1-(4-bromo-3-chlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 5177265
1-(4-bromo-3-chlorophenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 100706550
1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 100654365
1-(4-bromo-3-chlorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652452
1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(2-methylphenyl)ethyl]thiourea
CID 100744119
1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea
CID 8619656
N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954823
N-[4-(butan-2-ylcarbamothioylamino)phenyl]acetamide
CID 43427098
1-butan-2-yl-3-(4-ethylphenyl)thiourea
CID 19652039
1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100715468

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[(2S)-butan-2-yl]thiourea?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[(2S)-butan-2-yl]thiourea (CID 100581419) is 1-(4-bromo-3-chlorophenyl)-3-[(2S)-butan-2-yl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-[(2S)-butan-2-yl]thiourea?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-[(2S)-butan-2-yl]thiourea is CC[C@H](C)NC(=S)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-[(2S)-butan-2-yl]thiourea?
The InChIKey is MAKOVUXSYNQWHJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14BrClN2S/c1-3-7(2)14-11(16)15-8-4-5-9(12)10(13)6-8/h4-7H,3H2,1-2H3,(H2,14,15,16)/t7-/m0/s1.
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-[(2S)-butan-2-yl]thiourea?
1-(4-bromo-3-chlorophenyl)-3-[(2S)-butan-2-yl]thiourea has a molecular weight of 321.67 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-3-[(2S)-butan-2-yl]thiourea is sourced from PubChem (CID 100581419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).