3-[4-[(2-bromophenyl)carbamothioylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide

C26H24BrN5O4S — CID 117076288

IUPAC3-[4-[(2-bromophenyl)carbamothioylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(-n3cc(NC(=S)Nc4ccccc4Br)cn3)c2)cc(OC)c1OC
InChIInChI=1S/C26H24BrN5O4S/c1-34-22-12-17(13-23(35-2)24(22)36-3)29-25(33)16-7-6-8-19(11-16)32-15-18(14-28-32)30-26(37)31-21-10-5-4-9-20(21)27/h4-15H,1-3H3,(H,29,33)(H2,30,31,37)
InChIKeyPBOWGJXUZJAQRA-UHFFFAOYSA-N
MW582.48 g/mol
LogP5.72
Rot. Bonds8

About 3-[4-[(2-bromophenyl)carbamothioylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide

3-[4-[(2-bromophenyl)carbamothioylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide (PubChem CID 117076288) has the molecular formula C26H24BrN5O4S and a molecular weight of 582.48 g/mol. Its IUPAC name is 3-[4-[(2-bromophenyl)carbamothioylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide.

Molecular Properties

Compound Name3-[4-[(2-bromophenyl)carbamothioylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
PubChem CID117076288
Molecular FormulaC26H24BrN5O4S
Molecular Weight582.48 g/mol
Exact Mass581.07
IUPAC Name3-[4-[(2-bromophenyl)carbamothioylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(-n3cc(NC(=S)Nc4ccccc4Br)cn3)c2)cc(OC)c1OC
InChIInChI=1S/C26H24BrN5O4S/c1-34-22-12-17(13-23(35-2)24(22)36-3)29-25(33)16-7-6-8-19(11-16)32-15-18(14-28-32)30-26(37)31-21-10-5-4-9-20(21)27/h4-15H,1-3H3,(H,29,33)(H2,30,31,37)
InChIKeyPBOWGJXUZJAQRA-UHFFFAOYSA-N
XLogP5.72
TPSA98.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.48
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
CID 70702009
3-[4-(benzenesulfonamido)pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
CID 117075073
3-[4-[(5-chloro-1,3-benzodioxol-4-yl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
CID 117076255
5-bromo-N-[1-[3-[(3-methoxy-4-morpholin-4-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]furan-2-carboxamide
CID 117076189
N-[1-(3-chlorophenyl)pyrazol-4-yl]benzamide
CID 67287365
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-methyl-1,2,4-triazol-3-yl)benzamide
CID 118146873
N-(4-benzamido-3-bromophenyl)-3,4,5-trimethoxybenzamide
CID 3117342
(2-chlorophenyl) N-[1-[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]pyrazol-4-yl]carbamate
CID 118146800
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methylindazol-5-yl)benzamide
CID 118146923
N-(2-methyl-4-pyridinyl)-3-[4-(phenylcarbamoylamino)pyrazol-1-yl]benzamide
CID 87057580
2-phenyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide
CID 17418781
1-phenyl-N-(1-phenylpyrazol-4-yl)pyrazole-4-carboxamide
CID 171981866

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-bromophenyl)carbamothioylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?
The IUPAC name of 3-[4-[(2-bromophenyl)carbamothioylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide (CID 117076288) is 3-[4-[(2-bromophenyl)carbamothioylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide.
What is the SMILES notation for 3-[4-[(2-bromophenyl)carbamothioylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?
The canonical SMILES for 3-[4-[(2-bromophenyl)carbamothioylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide is COc1cc(NC(=O)c2cccc(-n3cc(NC(=S)Nc4ccccc4Br)cn3)c2)cc(OC)c1OC.
What is the InChIKey of 3-[4-[(2-bromophenyl)carbamothioylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?
The InChIKey is PBOWGJXUZJAQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN5O4S/c1-34-22-12-17(13-23(35-2)24(22)36-3)29-25(33)16-7-6-8-19(11-16)32-15-18(14-28-32)30-26(37)31-21-10-5-4-9-20(21)27/h4-15H,1-3H3,(H,29,33)(H2,30,31,37).
What are the key properties of 3-[4-[(2-bromophenyl)carbamothioylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?
3-[4-[(2-bromophenyl)carbamothioylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide has a molecular weight of 582.48 g/mol, XLogP of 5.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-bromophenyl)carbamothioylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide is sourced from PubChem (CID 117076288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).