5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide

C16H15BrN2O3S — CID 1018546

IUPAC5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
SMILESCOc1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OC)c1
InChIInChI=1S/C16H15BrN2O3S/c1-21-12-5-3-4-11(9-12)18-16(23)19-15(20)13-8-10(17)6-7-14(13)22-2/h3-9H,1-2H3,(H2,18,19,20,23)
InChIKeyROXRTYUTAKVZTM-UHFFFAOYSA-N
MW395.28 g/mol
LogP3.59
Rot. Bonds4

About 5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide

5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide (PubChem CID 1018546) has the molecular formula C16H15BrN2O3S and a molecular weight of 395.28 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
PubChem CID1018546
Molecular FormulaC16H15BrN2O3S
Molecular Weight395.28 g/mol
Exact Mass394.00
IUPAC Name5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
SMILESCOc1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OC)c1
InChIInChI=1S/C16H15BrN2O3S/c1-21-12-5-3-4-11(9-12)18-16(23)19-15(20)13-8-10(17)6-7-14(13)22-2/h3-9H,1-2H3,(H2,18,19,20,23)
InChIKeyROXRTYUTAKVZTM-UHFFFAOYSA-N
XLogP3.59
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 53.59
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

5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17350414
3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 1326744
5-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17232156
5-bromo-2-methoxy-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235901
5-bromo-N-[[3-(ethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17230990
2,6-dimethoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 954556
5-bromo-2-methoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 5037584
5-bromo-2-ethoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154923
N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide
CID 17235775
5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17252486
5-bromo-2-methoxy-N-(methylcarbamothioyl)benzamide
CID 17094573
5-bromo-2-(2-methoxyethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086887

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide (CID 1018546) is 5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide is COc1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OC)c1.
What is the InChIKey of 5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide?
The InChIKey is ROXRTYUTAKVZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3S/c1-21-12-5-3-4-11(9-12)18-16(23)19-15(20)13-8-10(17)6-7-14(13)22-2/h3-9H,1-2H3,(H2,18,19,20,23).
What are the key properties of 5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide?
5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide has a molecular weight of 395.28 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 1018546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).