3,5-dibromo-N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-methoxybenzamide

C26H25Br2N3O3S — CID 21171924

IUPAC3,5-dibromo-N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCOc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C26H25Br2N3O3S/c1-26(2,3)16-10-8-15(9-11-16)23(32)29-18-6-5-7-19(14-18)30-25(35)31-24(33)20-12-17(27)13-21(28)22(20)34-4/h5-14H,1-4H3,(H,29,32)(H2,30,31,33,35)
InChIKeyXTOHEDCXMPDPFD-UHFFFAOYSA-N
MW619.38 g/mol
LogP6.90
Rot. Bonds5

About 3,5-dibromo-N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-methoxybenzamide

3,5-dibromo-N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-methoxybenzamide (PubChem CID 21171924) has the molecular formula C26H25Br2N3O3S and a molecular weight of 619.38 g/mol. Its IUPAC name is 3,5-dibromo-N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-methoxybenzamide
PubChem CID21171924
Molecular FormulaC26H25Br2N3O3S
Molecular Weight619.38 g/mol
Exact Mass617.00
IUPAC Name3,5-dibromo-N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCOc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C26H25Br2N3O3S/c1-26(2,3)16-10-8-15(9-11-16)23(32)29-18-6-5-7-19(14-18)30-25(35)31-24(33)20-12-17(27)13-21(28)22(20)34-4/h5-14H,1-4H3,(H,29,32)(H2,30,31,33,35)
InChIKeyXTOHEDCXMPDPFD-UHFFFAOYSA-N
XLogP6.90
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.38
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide
CID 23101013
N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 1340575
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 23099208
3-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoic acid
CID 22777929
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-iodobenzamide
CID 17232445
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 23099206
4-tert-butyl-N-[3-[(4-iodobenzoyl)carbamothioylamino]phenyl]benzamide
CID 21169967
N-[3-[(4-bromobenzoyl)amino]phenyl]-4-tert-butylbenzamide
CID 3100149
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17232551
3,5-dibromo-N-(3-chlorophenyl)-2-methoxybenzamide
CID 3324491
5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 22776187
4-chloro-3-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 4506185

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 3,5-dibromo-N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-methoxybenzamide (CID 21171924) is 3,5-dibromo-N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 3,5-dibromo-N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 3,5-dibromo-N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-methoxybenzamide is COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 3,5-dibromo-N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-methoxybenzamide?
The InChIKey is XTOHEDCXMPDPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Br2N3O3S/c1-26(2,3)16-10-8-15(9-11-16)23(32)29-18-6-5-7-19(14-18)30-25(35)31-24(33)20-12-17(27)13-21(28)22(20)34-4/h5-14H,1-4H3,(H,29,32)(H2,30,31,33,35).
What are the key properties of 3,5-dibromo-N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-methoxybenzamide?
3,5-dibromo-N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 619.38 g/mol, XLogP of 6.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 21171924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).