3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide

C29H24BrN3O3S — CID 17073139

IUPAC3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESO=C(NNC(=S)NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H24BrN3O3S/c30-25-19-24(15-16-26(25)36-18-17-20-7-3-1-4-8-20)27(34)31-29(37)33-32-28(35)23-13-11-22(12-14-23)21-9-5-2-6-10-21/h1-16,19H,17-18H2,(H,32,35)(H2,31,33,34,37)
InChIKeyDYJAKTGTESVAGV-UHFFFAOYSA-N
MW574.50 g/mol
LogP5.69
Rot. Bonds7

About 3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide

3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 17073139) has the molecular formula C29H24BrN3O3S and a molecular weight of 574.50 g/mol. Its IUPAC name is 3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
PubChem CID17073139
Molecular FormulaC29H24BrN3O3S
Molecular Weight574.50 g/mol
Exact Mass573.07
IUPAC Name3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESO=C(NNC(=S)NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H24BrN3O3S/c30-25-19-24(15-16-26(25)36-18-17-20-7-3-1-4-8-20)27(34)31-29(37)33-32-28(35)23-13-11-22(12-14-23)21-9-5-2-6-10-21/h1-16,19H,17-18H2,(H,32,35)(H2,31,33,34,37)
InChIKeyDYJAKTGTESVAGV-UHFFFAOYSA-N
XLogP5.69
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.50
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343152
3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073185
3-bromo-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073180
3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073163
3-bromo-N-(2-hydroxypropylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 17161987
3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 54781616
3-bromo-4-(2-phenylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086254
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-butoxybenzamide
CID 4956241
3-bromo-N-(heptylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 17073002
3-bromo-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343234
3-bromo-4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4959904
3-bromo-N-[[(4-methylbenzoyl)amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339796

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The IUPAC name of 3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide (CID 17073139) is 3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The canonical SMILES for 3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide is O=C(NNC(=S)NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The InChIKey is DYJAKTGTESVAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrN3O3S/c30-25-19-24(15-16-26(25)36-18-17-20-7-3-1-4-8-20)27(34)31-29(37)33-32-28(35)23-13-11-22(12-14-23)21-9-5-2-6-10-21/h1-16,19H,17-18H2,(H,32,35)(H2,31,33,34,37).
What are the key properties of 3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?
3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide has a molecular weight of 574.50 g/mol, XLogP of 5.69, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17073139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).