N-[(2-bromophenyl)carbamothioyl]-4-tert-butylbenzamide

C18H19BrN2OS — CID 2211468

IUPACN-[(2-bromophenyl)carbamothioyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2Br)cc1
InChIInChI=1S/C18H19BrN2OS/c1-18(2,3)13-10-8-12(9-11-13)16(22)21-17(23)20-15-7-5-4-6-14(15)19/h4-11H,1-3H3,(H2,20,21,22,23)
InChIKeyWSCVDVXVYYVDHP-UHFFFAOYSA-N
MW391.33 g/mol
LogP4.87
Rot. Bonds2

About N-[(2-bromophenyl)carbamothioyl]-4-tert-butylbenzamide

N-[(2-bromophenyl)carbamothioyl]-4-tert-butylbenzamide (PubChem CID 2211468) has the molecular formula C18H19BrN2OS and a molecular weight of 391.33 g/mol. Its IUPAC name is N-[(2-bromophenyl)carbamothioyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)carbamothioyl]-4-tert-butylbenzamide
PubChem CID2211468
Molecular FormulaC18H19BrN2OS
Molecular Weight391.33 g/mol
Exact Mass390.04
IUPAC NameN-[(2-bromophenyl)carbamothioyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2Br)cc1
InChIInChI=1S/C18H19BrN2OS/c1-18(2,3)13-10-8-12(9-11-13)16(22)21-17(23)20-15-7-5-4-6-14(15)19/h4-11H,1-3H3,(H2,20,21,22,23)
InChIKeyWSCVDVXVYYVDHP-UHFFFAOYSA-N
XLogP4.87
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tenovin-1
CID 1013376
4-methyl-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 801912
N-(((1,1'-Biphenyl)-4-ylamino)thioxomethyl)benzamide
CID 3034180
N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclohexanecarboxamide
CID 2362359
4-tert-butyl-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 883296
4-phenyl-N-(phenylcarbamothioyl)benzamide
CID 884094
4-tert-butyl-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
CID 916635
4-tert-Butyl-N-(4-(phenylamino)phenylcarbamothioyl)benzamide
CID 1790523
4-tert-butyl-N-({4-[(phenylcarbonyl)amino]phenyl}carbamothioyl)benzamide
CID 3642064
N-[(2-bromo-4-propan-2-ylphenyl)carbamothioyl]adamantane-1-carboxamide
CID 168294100
N-[4-({[([1,1'-biphenyl]-4-ylcarbonyl)amino]carbothioyl}amino)phenyl]acetamide
CID 1048139
N-[(4-bromophenyl)carbamothioyl]benzamide
CID 761276

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)carbamothioyl]-4-tert-butylbenzamide?
The IUPAC name of N-[(2-bromophenyl)carbamothioyl]-4-tert-butylbenzamide (CID 2211468) is N-[(2-bromophenyl)carbamothioyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[(2-bromophenyl)carbamothioyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[(2-bromophenyl)carbamothioyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2Br)cc1.
What is the InChIKey of N-[(2-bromophenyl)carbamothioyl]-4-tert-butylbenzamide?
The InChIKey is WSCVDVXVYYVDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2OS/c1-18(2,3)13-10-8-12(9-11-13)16(22)21-17(23)20-15-7-5-4-6-14(15)19/h4-11H,1-3H3,(H2,20,21,22,23).
What are the key properties of N-[(2-bromophenyl)carbamothioyl]-4-tert-butylbenzamide?
N-[(2-bromophenyl)carbamothioyl]-4-tert-butylbenzamide has a molecular weight of 391.33 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)carbamothioyl]-4-tert-butylbenzamide is sourced from PubChem (CID 2211468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).