N-[2-bromo-4-(carbamothioylamino)phenyl]benzamide

C14H12BrN3OS — CID 169358569

IUPACN-[2-bromo-4-(carbamothioylamino)phenyl]benzamide
SMILESNC(=S)Nc1ccc(NC(=O)c2ccccc2)c(Br)c1
InChIInChI=1S/C14H12BrN3OS/c15-11-8-10(17-14(16)20)6-7-12(11)18-13(19)9-4-2-1-3-5-9/h1-8H,(H,18,19)(H3,16,17,20)
InChIKeyWGRAPXRDTCVJPP-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.36
Rot. Bonds3

About N-[2-bromo-4-(carbamothioylamino)phenyl]benzamide

N-[2-bromo-4-(carbamothioylamino)phenyl]benzamide (PubChem CID 169358569) has the molecular formula C14H12BrN3OS and a molecular weight of 350.24 g/mol. Its IUPAC name is N-[2-bromo-4-(carbamothioylamino)phenyl]benzamide.

Molecular Properties

Compound NameN-[2-bromo-4-(carbamothioylamino)phenyl]benzamide
PubChem CID169358569
Molecular FormulaC14H12BrN3OS
Molecular Weight350.24 g/mol
Exact Mass348.99
IUPAC NameN-[2-bromo-4-(carbamothioylamino)phenyl]benzamide
SMILESNC(=S)Nc1ccc(NC(=O)c2ccccc2)c(Br)c1
InChIInChI=1S/C14H12BrN3OS/c15-11-8-10(17-14(16)20)6-7-12(11)18-13(19)9-4-2-1-3-5-9/h1-8H,(H,18,19)(H3,16,17,20)
InChIKeyWGRAPXRDTCVJPP-UHFFFAOYSA-N
XLogP3.36
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-benzamido-3-bromophenyl)-3,4,5-trimethoxybenzamide
CID 3117342
N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703506
4-benzamido-N-(2-bromophenyl)benzamide
CID 17153303
N-[2-bromo-4-(2,2-dicyanoethenylamino)phenyl]benzamide
CID 168543965
N-[4-(benzoylcarbamothioylamino)-2-methylphenyl]benzamide
CID 3311772
3-bromo-N-(2-bromo-4-carbamothioylphenyl)benzamide
CID 107789578
(4-acetyl-3-bromophenyl)thiourea
CID 169358240
N-(5-amino-2-bromophenyl)benzamide
CID 833748
N-[(4-bromo-3-chlorophenyl)carbamothioyl]benzamide
CID 2731170
(2-benzoyl-4-bromophenyl)thiourea
CID 169360025
2-benzamidobenzamide
CID 702115
N-(4-bromo-2-iodophenyl)benzamide
CID 3321693

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-(carbamothioylamino)phenyl]benzamide?
The IUPAC name of N-[2-bromo-4-(carbamothioylamino)phenyl]benzamide (CID 169358569) is N-[2-bromo-4-(carbamothioylamino)phenyl]benzamide.
What is the SMILES notation for N-[2-bromo-4-(carbamothioylamino)phenyl]benzamide?
The canonical SMILES for N-[2-bromo-4-(carbamothioylamino)phenyl]benzamide is NC(=S)Nc1ccc(NC(=O)c2ccccc2)c(Br)c1.
What is the InChIKey of N-[2-bromo-4-(carbamothioylamino)phenyl]benzamide?
The InChIKey is WGRAPXRDTCVJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3OS/c15-11-8-10(17-14(16)20)6-7-12(11)18-13(19)9-4-2-1-3-5-9/h1-8H,(H,18,19)(H3,16,17,20).
What are the key properties of N-[2-bromo-4-(carbamothioylamino)phenyl]benzamide?
N-[2-bromo-4-(carbamothioylamino)phenyl]benzamide has a molecular weight of 350.24 g/mol, XLogP of 3.36, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-(carbamothioylamino)phenyl]benzamide is sourced from PubChem (CID 169358569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).