3-bromo-4-methyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide

C20H21BrN2O3S — CID 4958031

IUPAC3-bromo-4-methyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(OCC3CCCO3)cc2)cc1Br
InChIInChI=1S/C20H21BrN2O3S/c1-13-4-5-14(11-18(13)21)19(24)23-20(27)22-15-6-8-16(9-7-15)26-12-17-3-2-10-25-17/h4-9,11,17H,2-3,10,12H2,1H3,(H2,22,23,24,27)
InChIKeyNZVLZWVLQSZXCC-UHFFFAOYSA-N
MW449.37 g/mol
LogP4.44
Rot. Bonds5

About 3-bromo-4-methyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide

3-bromo-4-methyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 4958031) has the molecular formula C20H21BrN2O3S and a molecular weight of 449.37 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
PubChem CID4958031
Molecular FormulaC20H21BrN2O3S
Molecular Weight449.37 g/mol
Exact Mass448.05
IUPAC Name3-bromo-4-methyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(OCC3CCCO3)cc2)cc1Br
InChIInChI=1S/C20H21BrN2O3S/c1-13-4-5-14(11-18(13)21)19(24)23-20(27)22-15-6-8-16(9-7-15)26-12-17-3-2-10-25-17/h4-9,11,17H,2-3,10,12H2,1H3,(H2,22,23,24,27)
InChIKeyNZVLZWVLQSZXCC-UHFFFAOYSA-N
XLogP4.44
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(3-methylbutoxy)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17339775
methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178607
4-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958006
3-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073119
3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958021
3-bromo-4-methoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17141980
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide
CID 4958001
4-butan-2-yloxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17141640
3,5-dinitro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958009
2,2-dimethyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]propanamide
CID 8544018
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]cyclopropanecarboxamide
CID 4958027
5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352140

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-methyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide (CID 4958031) is 3-bromo-4-methyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-methyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-methyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(OCC3CCCO3)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is NZVLZWVLQSZXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3S/c1-13-4-5-14(11-18(13)21)19(24)23-20(27)22-15-6-8-16(9-7-15)26-12-17-3-2-10-25-17/h4-9,11,17H,2-3,10,12H2,1H3,(H2,22,23,24,27).
What are the key properties of 3-bromo-4-methyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
3-bromo-4-methyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 449.37 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4958031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).