3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide

C19H21BrN2O2S — CID 1048241

IUPAC3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
SMILESCC[C@H](C)c1ccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C19H21BrN2O2S/c1-4-12(2)13-5-8-15(9-6-13)21-19(25)22-18(23)14-7-10-17(24-3)16(20)11-14/h5-12H,4H2,1-3H3,(H2,21,22,23,25)/t12-/m0/s1
InChIKeyCSPTXMCQVJQZFQ-LBPRGKRZSA-N
MW421.36 g/mol
LogP5.10
Rot. Bonds5

About 3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide

3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide (PubChem CID 1048241) has the molecular formula C19H21BrN2O2S and a molecular weight of 421.36 g/mol. Its IUPAC name is 3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
PubChem CID1048241
Molecular FormulaC19H21BrN2O2S
Molecular Weight421.36 g/mol
Exact Mass420.05
IUPAC Name3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
SMILESCC[C@H](C)c1ccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C19H21BrN2O2S/c1-4-12(2)13-5-8-15(9-6-13)21-19(25)22-18(23)14-7-10-17(24-3)16(20)11-14/h5-12H,4H2,1-3H3,(H2,21,22,23,25)/t12-/m0/s1
InChIKeyCSPTXMCQVJQZFQ-LBPRGKRZSA-N
XLogP5.10
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.36
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 17160721
3-bromo-N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 124542227
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-fluorobenzamide
CID 881390
N-[(4-butan-2-ylphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099848
3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 17199186
3-bromo-N-[[4-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17201480
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1338561
3-bromo-4-methoxy-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089795
N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 1048185
3-bromo-N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 98095987
N-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1336982
3-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 28642963

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide (CID 1048241) is 3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide is CC[C@H](C)c1ccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide?
The InChIKey is CSPTXMCQVJQZFQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21BrN2O2S/c1-4-12(2)13-5-8-15(9-6-13)21-19(25)22-18(23)14-7-10-17(24-3)16(20)11-14/h5-12H,4H2,1-3H3,(H2,21,22,23,25)/t12-/m0/s1.
What are the key properties of 3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide?
3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 421.36 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 1048241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).