N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide

C25H24BrN3O2S — CID 23101013

IUPACN-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C25H24BrN3O2S/c1-25(2,3)18-11-7-16(8-12-18)22(30)27-20-5-4-6-21(15-20)28-24(32)29-23(31)17-9-13-19(26)14-10-17/h4-15H,1-3H3,(H,27,30)(H2,28,29,31,32)
InChIKeyOBBXVOHJYSVBOX-UHFFFAOYSA-N
MW510.46 g/mol
LogP6.13
Rot. Bonds4

About N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide

N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide (PubChem CID 23101013) has the molecular formula C25H24BrN3O2S and a molecular weight of 510.46 g/mol. Its IUPAC name is N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide
PubChem CID23101013
Molecular FormulaC25H24BrN3O2S
Molecular Weight510.46 g/mol
Exact Mass509.08
IUPAC NameN-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C25H24BrN3O2S/c1-25(2,3)18-11-7-16(8-12-18)22(30)27-20-5-4-6-21(15-20)28-24(32)29-23(31)17-9-13-19(26)14-10-17/h4-15H,1-3H3,(H,27,30)(H2,28,29,31,32)
InChIKeyOBBXVOHJYSVBOX-UHFFFAOYSA-N
XLogP6.13
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.46
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 1340575
N-[3-[(4-bromobenzoyl)amino]phenyl]-4-tert-butylbenzamide
CID 3100149
4-tert-butyl-N-[3-[(4-iodobenzoyl)carbamothioylamino]phenyl]benzamide
CID 21169967
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17232551
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 23099208
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 23099206
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126
3,5-dibromo-N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-methoxybenzamide
CID 21171924
3-[(4-bromobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54791617
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-iodobenzamide
CID 17232445
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate
CID 6980482
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide
CID 17232449

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide (CID 23101013) is N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3ccc(Br)cc3)c2)cc1.
What is the InChIKey of N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide?
The InChIKey is OBBXVOHJYSVBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O2S/c1-25(2,3)18-11-7-16(8-12-18)22(30)27-20-5-4-6-21(15-20)28-24(32)29-23(31)17-9-13-19(26)14-10-17/h4-15H,1-3H3,(H,27,30)(H2,28,29,31,32).
What are the key properties of N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide?
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide has a molecular weight of 510.46 g/mol, XLogP of 6.13, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 23101013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).