3-bromo-N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-methoxybenzamide

C19H21BrN2O3S — CID 17160721

IUPAC3-bromo-N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-methoxybenzamide
SMILESCCC(C)Oc1ccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C19H21BrN2O3S/c1-4-12(2)25-15-8-6-14(7-9-15)21-19(26)22-18(23)13-5-10-17(24-3)16(20)11-13/h5-12H,4H2,1-3H3,(H2,21,22,23,26)
InChIKeyNSLINRZYMUAXCY-UHFFFAOYSA-N
MW437.36 g/mol
LogP4.76
Rot. Bonds6

About 3-bromo-N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-methoxybenzamide

3-bromo-N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-methoxybenzamide (PubChem CID 17160721) has the molecular formula C19H21BrN2O3S and a molecular weight of 437.36 g/mol. Its IUPAC name is 3-bromo-N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-methoxybenzamide
PubChem CID17160721
Molecular FormulaC19H21BrN2O3S
Molecular Weight437.36 g/mol
Exact Mass436.05
IUPAC Name3-bromo-N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-methoxybenzamide
SMILESCCC(C)Oc1ccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C19H21BrN2O3S/c1-4-12(2)25-15-8-6-14(7-9-15)21-19(26)22-18(23)13-5-10-17(24-3)16(20)11-13/h5-12H,4H2,1-3H3,(H2,21,22,23,26)
InChIKeyNSLINRZYMUAXCY-UHFFFAOYSA-N
XLogP4.76
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromo-4-methoxyphenyl)-4-[(2R)-butan-2-yl]oxybenzamide
CID 40625135
3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 1048241
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-butan-2-yloxybenzamide
CID 17150222
4-butan-2-yloxy-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 17141486
4-butan-2-yloxy-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide
CID 17141512
3-bromo-N-[[4-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17201480
3-bromo-4-methoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17097766
4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17218520
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 28642963
3-bromo-N-(ethylcarbamothioyl)-4-methoxybenzamide
CID 4947770

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-methoxybenzamide (CID 17160721) is 3-bromo-N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-methoxybenzamide is CCC(C)Oc1ccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-methoxybenzamide?
The InChIKey is NSLINRZYMUAXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3S/c1-4-12(2)25-15-8-6-14(7-9-15)21-19(26)22-18(23)13-5-10-17(24-3)16(20)11-13/h5-12H,4H2,1-3H3,(H2,21,22,23,26).
What are the key properties of 3-bromo-N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-methoxybenzamide?
3-bromo-N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-methoxybenzamide has a molecular weight of 437.36 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 17160721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).