N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methylbutanamide

C14H19BrN2OS — CID 823823

IUPACN-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methylbutanamide
SMILESCc1cc(Br)cc(C)c1NC(=S)NC(=O)CC(C)C
InChIInChI=1S/C14H19BrN2OS/c1-8(2)5-12(18)16-14(19)17-13-9(3)6-11(15)7-10(13)4/h6-8H,5H2,1-4H3,(H2,16,17,18,19)
InChIKeyXUJGVNYVNYBTFU-UHFFFAOYSA-N
MW343.29 g/mol
LogP3.93
Rot. Bonds3

About N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methylbutanamide

N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methylbutanamide (PubChem CID 823823) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methylbutanamide
PubChem CID823823
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC NameN-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methylbutanamide
SMILESCc1cc(Br)cc(C)c1NC(=S)NC(=O)CC(C)C
InChIInChI=1S/C14H19BrN2OS/c1-8(2)5-12(18)16-14(19)17-13-9(3)6-11(15)7-10(13)4/h6-8H,5H2,1-4H3,(H2,16,17,18,19)
InChIKeyXUJGVNYVNYBTFU-UHFFFAOYSA-N
XLogP3.93
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methylbutanamide (CID 823823) is N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methylbutanamide is Cc1cc(Br)cc(C)c1NC(=S)NC(=O)CC(C)C.
What is the InChIKey of N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methylbutanamide?
The InChIKey is XUJGVNYVNYBTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-8(2)5-12(18)16-14(19)17-13-9(3)6-11(15)7-10(13)4/h6-8H,5H2,1-4H3,(H2,16,17,18,19).
What are the key properties of N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methylbutanamide?
N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methylbutanamide has a molecular weight of 343.29 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methylbutanamide is sourced from PubChem (CID 823823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).