4-bromo-2-[2-(4-methylcyclohexyl)ethylamino]benzenecarbothioamide

C16H23BrN2S — CID 114903264

IUPAC4-bromo-2-[2-(4-methylcyclohexyl)ethylamino]benzenecarbothioamide
SMILESCC1CCC(CCNc2cc(Br)ccc2C(N)=S)CC1
InChIInChI=1S/C16H23BrN2S/c1-11-2-4-12(5-3-11)8-9-19-15-10-13(17)6-7-14(15)16(18)20/h6-7,10-12,19H,2-5,8-9H2,1H3,(H2,18,20)
InChIKeyXAEABQXNRKMZBO-UHFFFAOYSA-N
MW355.35 g/mol
LogP4.71
Rot. Bonds5

About 4-bromo-2-[2-(4-methylcyclohexyl)ethylamino]benzenecarbothioamide

4-bromo-2-[2-(4-methylcyclohexyl)ethylamino]benzenecarbothioamide (PubChem CID 114903264) has the molecular formula C16H23BrN2S and a molecular weight of 355.35 g/mol. Its IUPAC name is 4-bromo-2-[2-(4-methylcyclohexyl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-[2-(4-methylcyclohexyl)ethylamino]benzenecarbothioamide
PubChem CID114903264
Molecular FormulaC16H23BrN2S
Molecular Weight355.35 g/mol
Exact Mass354.08
IUPAC Name4-bromo-2-[2-(4-methylcyclohexyl)ethylamino]benzenecarbothioamide
SMILESCC1CCC(CCNc2cc(Br)ccc2C(N)=S)CC1
InChIInChI=1S/C16H23BrN2S/c1-11-2-4-12(5-3-11)8-9-19-15-10-13(17)6-7-14(15)16(18)20/h6-7,10-12,19H,2-5,8-9H2,1H3,(H2,18,20)
InChIKeyXAEABQXNRKMZBO-UHFFFAOYSA-N
XLogP4.71
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 54.71
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

4-bromo-2-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
CID 114903210
4-bromo-2-(2-cyclopropylethylamino)benzoic acid
CID 114907421
4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide
CID 114903527
4-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515840
4-bromo-2-[2-(diethylamino)ethylamino]benzenecarbothioamide
CID 114902578
5-bromo-2-(propylamino)benzenecarbothioamide
CID 114891112
4-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515846
4-bromo-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenecarbothioamide
CID 114903357
4-bromo-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide
CID 106339245
4-bromo-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzenecarbothioamide
CID 114902832
N-(5-bromo-2-carbamothioylphenyl)-3-cyclohexylpropanamide
CID 107798584
2,5-dibromo-N-[2-(4-methylcyclohexyl)ethyl]benzamide
CID 114372404

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(4-methylcyclohexyl)ethylamino]benzenecarbothioamide?
The IUPAC name of 4-bromo-2-[2-(4-methylcyclohexyl)ethylamino]benzenecarbothioamide (CID 114903264) is 4-bromo-2-[2-(4-methylcyclohexyl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-[2-(4-methylcyclohexyl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-[2-(4-methylcyclohexyl)ethylamino]benzenecarbothioamide is CC1CCC(CCNc2cc(Br)ccc2C(N)=S)CC1.
What is the InChIKey of 4-bromo-2-[2-(4-methylcyclohexyl)ethylamino]benzenecarbothioamide?
The InChIKey is XAEABQXNRKMZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2S/c1-11-2-4-12(5-3-11)8-9-19-15-10-13(17)6-7-14(15)16(18)20/h6-7,10-12,19H,2-5,8-9H2,1H3,(H2,18,20).
What are the key properties of 4-bromo-2-[2-(4-methylcyclohexyl)ethylamino]benzenecarbothioamide?
4-bromo-2-[2-(4-methylcyclohexyl)ethylamino]benzenecarbothioamide has a molecular weight of 355.35 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(4-methylcyclohexyl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 114903264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).