3-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide

C31H28BrN3O3S — CID 17229967

IUPAC3-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCCN(C(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)cc1)c1ccccc1
InChIInChI=1S/C31H28BrN3O3S/c1-2-35(26-11-7-4-8-12-26)30(37)23-13-16-25(17-14-23)33-31(39)34-29(36)24-15-18-28(27(32)21-24)38-20-19-22-9-5-3-6-10-22/h3-18,21H,2,19-20H2,1H3,(H2,33,34,36,39)
InChIKeyIWAKUIKUZZBCTB-UHFFFAOYSA-N
MW602.55 g/mol
LogP6.86
Rot. Bonds9

About 3-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide

3-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 17229967) has the molecular formula C31H28BrN3O3S and a molecular weight of 602.55 g/mol. Its IUPAC name is 3-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
PubChem CID17229967
Molecular FormulaC31H28BrN3O3S
Molecular Weight602.55 g/mol
Exact Mass601.10
IUPAC Name3-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCCN(C(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)cc1)c1ccccc1
InChIInChI=1S/C31H28BrN3O3S/c1-2-35(26-11-7-4-8-12-26)30(37)23-13-16-25(17-14-23)33-31(39)34-29(36)24-15-18-28(27(32)21-24)38-20-19-22-9-5-3-6-10-22/h3-18,21H,2,19-20H2,1H3,(H2,33,34,36,39)
InChIKeyIWAKUIKUZZBCTB-UHFFFAOYSA-N
XLogP6.86
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.55
LogP ≤ 56.86
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

3-bromo-N-ethyl-N-phenyl-4-(2-phenylethoxy)benzamide
CID 17072637
3-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17202797
propyl 4-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzoate
CID 17072971
3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 54781616
3-bromo-4-ethoxy-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17222187
3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17073123
4-[(4-bromobenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 54791552
5-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17229952
3-bromo-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17228010
3-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17186866
3-ethoxy-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17229944
N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17229895

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The IUPAC name of 3-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide (CID 17229967) is 3-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The canonical SMILES for 3-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide is CCN(C(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)cc1)c1ccccc1.
What is the InChIKey of 3-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The InChIKey is IWAKUIKUZZBCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BrN3O3S/c1-2-35(26-11-7-4-8-12-26)30(37)23-13-16-25(17-14-23)33-31(39)34-29(36)24-15-18-28(27(32)21-24)38-20-19-22-9-5-3-6-10-22/h3-18,21H,2,19-20H2,1H3,(H2,33,34,36,39).
What are the key properties of 3-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
3-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide has a molecular weight of 602.55 g/mol, XLogP of 6.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17229967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).