3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-methylbenzamide

C20H22BrN3O2S — CID 3341944

IUPAC3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(C(C)(C)C)cc2)cc1Br
InChIInChI=1S/C20H22BrN3O2S/c1-12-5-6-14(11-16(12)21)17(25)22-19(27)24-23-18(26)13-7-9-15(10-8-13)20(2,3)4/h5-11H,1-4H3,(H,23,26)(H2,22,24,25,27)
InChIKeyBBWWMIHOFHVIIB-UHFFFAOYSA-N
MW448.39 g/mol
LogP4.00
Rot. Bonds2

About 3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-methylbenzamide

3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-methylbenzamide (PubChem CID 3341944) has the molecular formula C20H22BrN3O2S and a molecular weight of 448.39 g/mol. Its IUPAC name is 3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-methylbenzamide
PubChem CID3341944
Molecular FormulaC20H22BrN3O2S
Molecular Weight448.39 g/mol
Exact Mass447.06
IUPAC Name3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(C(C)(C)C)cc2)cc1Br
InChIInChI=1S/C20H22BrN3O2S/c1-12-5-6-14(11-16(12)21)17(25)22-19(27)24-23-18(26)13-7-9-15(10-8-13)20(2,3)4/h5-11H,1-4H3,(H,23,26)(H2,22,24,25,27)
InChIKeyBBWWMIHOFHVIIB-UHFFFAOYSA-N
XLogP4.00
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-bromo-4-methylbenzamide
CID 4510996
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 3344527
1-N',4-N'-bis(3-bromo-4-methylbenzoyl)benzene-1,4-dicarbohydrazide
CID 3274515
3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343209
N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]pentanamide
CID 2224963
3-bromo-N-(2-hydroxyethylcarbamothioyl)-4-methylbenzamide
CID 4927361
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methoxybenzamide
CID 3339263
3-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-methylbenzamide
CID 4506273
N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045993
1-[(3-bromo-4-methylbenzoyl)amino]-3-prop-2-enylthiourea
CID 26169670
3-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-methylbenzamide
CID 17169512
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-ethoxybenzamide
CID 4949262

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-methylbenzamide (CID 3341944) is 3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(C(C)(C)C)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-methylbenzamide?
The InChIKey is BBWWMIHOFHVIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2S/c1-12-5-6-14(11-16(12)21)17(25)22-19(27)24-23-18(26)13-7-9-15(10-8-13)20(2,3)4/h5-11H,1-4H3,(H,23,26)(H2,22,24,25,27).
What are the key properties of 3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-methylbenzamide?
3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-methylbenzamide has a molecular weight of 448.39 g/mol, XLogP of 4.00, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 3341944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).