N-[3-bromo-5-(trifluoromethyl)phenyl]-2-carbamothioylbutanamide

C12H12BrF3N2OS — CID 65492016

IUPACN-[3-bromo-5-(trifluoromethyl)phenyl]-2-carbamothioylbutanamide
SMILESCCC(C(=O)Nc1cc(Br)cc(C(F)(F)F)c1)C(N)=S
InChIInChI=1S/C12H12BrF3N2OS/c1-2-9(10(17)20)11(19)18-8-4-6(12(14,15)16)3-7(13)5-8/h3-5,9H,2H2,1H3,(H2,17,20)(H,18,19)
InChIKeyDARFPDBDSLWCQP-UHFFFAOYSA-N
MW369.21 g/mol
LogP3.72
Rot. Bonds4

About N-[3-bromo-5-(trifluoromethyl)phenyl]-2-carbamothioylbutanamide

N-[3-bromo-5-(trifluoromethyl)phenyl]-2-carbamothioylbutanamide (PubChem CID 65492016) has the molecular formula C12H12BrF3N2OS and a molecular weight of 369.21 g/mol. Its IUPAC name is N-[3-bromo-5-(trifluoromethyl)phenyl]-2-carbamothioylbutanamide.

Molecular Properties

Compound NameN-[3-bromo-5-(trifluoromethyl)phenyl]-2-carbamothioylbutanamide
PubChem CID65492016
Molecular FormulaC12H12BrF3N2OS
Molecular Weight369.21 g/mol
Exact Mass367.98
IUPAC NameN-[3-bromo-5-(trifluoromethyl)phenyl]-2-carbamothioylbutanamide
SMILESCCC(C(=O)Nc1cc(Br)cc(C(F)(F)F)c1)C(N)=S
InChIInChI=1S/C12H12BrF3N2OS/c1-2-9(10(17)20)11(19)18-8-4-6(12(14,15)16)3-7(13)5-8/h3-5,9H,2H2,1H3,(H2,17,20)(H,18,19)
InChIKeyDARFPDBDSLWCQP-UHFFFAOYSA-N
XLogP3.72
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 53.72
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

2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylpentanamide
CID 65490224
2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]propanamide
CID 65490818
3-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
CID 65491424
(2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 65491406
3-[3-bromo-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid
CID 114898660
N-(3-bromo-4-fluorophenyl)-2-carbamothioylbutanamide
CID 104779003
2-carbamothioyl-N-[2-chloro-4-(trifluoromethyl)phenyl]butanamide
CID 63669300
(2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119281005
N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide
CID 58825547
N-(3-bromo-4-iodophenyl)-2-carbamothioylbutanamide
CID 114262117
N-(3-bromo-4-methylphenyl)-2-carbamothioylbutanamide
CID 63334620
1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylthiourea
CID 115662372

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-5-(trifluoromethyl)phenyl]-2-carbamothioylbutanamide?
The IUPAC name of N-[3-bromo-5-(trifluoromethyl)phenyl]-2-carbamothioylbutanamide (CID 65492016) is N-[3-bromo-5-(trifluoromethyl)phenyl]-2-carbamothioylbutanamide.
What is the SMILES notation for N-[3-bromo-5-(trifluoromethyl)phenyl]-2-carbamothioylbutanamide?
The canonical SMILES for N-[3-bromo-5-(trifluoromethyl)phenyl]-2-carbamothioylbutanamide is CCC(C(=O)Nc1cc(Br)cc(C(F)(F)F)c1)C(N)=S.
What is the InChIKey of N-[3-bromo-5-(trifluoromethyl)phenyl]-2-carbamothioylbutanamide?
The InChIKey is DARFPDBDSLWCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2OS/c1-2-9(10(17)20)11(19)18-8-4-6(12(14,15)16)3-7(13)5-8/h3-5,9H,2H2,1H3,(H2,17,20)(H,18,19).
What are the key properties of N-[3-bromo-5-(trifluoromethyl)phenyl]-2-carbamothioylbutanamide?
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-carbamothioylbutanamide has a molecular weight of 369.21 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-5-(trifluoromethyl)phenyl]-2-carbamothioylbutanamide is sourced from PubChem (CID 65492016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).