(4-fluorophenyl)methyl N-(4-bromo-3-methylphenyl)carbamodithioate

C15H13BrFNS2 — CID 5130536

IUPAC(4-fluorophenyl)methyl N-(4-bromo-3-methylphenyl)carbamodithioate
SMILESCc1cc(NC(=S)SCc2ccc(F)cc2)ccc1Br
InChIInChI=1S/C15H13BrFNS2/c1-10-8-13(6-7-14(10)16)18-15(19)20-9-11-2-4-12(17)5-3-11/h2-8H,9H2,1H3,(H,18,19)
InChIKeyYTJVYPNIOWRANO-UHFFFAOYSA-N
MW370.31 g/mol
LogP5.53
Rot. Bonds3

About (4-fluorophenyl)methyl N-(4-bromo-3-methylphenyl)carbamodithioate

(4-fluorophenyl)methyl N-(4-bromo-3-methylphenyl)carbamodithioate (PubChem CID 5130536) has the molecular formula C15H13BrFNS2 and a molecular weight of 370.31 g/mol. Its IUPAC name is (4-fluorophenyl)methyl N-(4-bromo-3-methylphenyl)carbamodithioate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl N-(4-bromo-3-methylphenyl)carbamodithioate
PubChem CID5130536
Molecular FormulaC15H13BrFNS2
Molecular Weight370.31 g/mol
Exact Mass368.97
IUPAC Name(4-fluorophenyl)methyl N-(4-bromo-3-methylphenyl)carbamodithioate
SMILESCc1cc(NC(=S)SCc2ccc(F)cc2)ccc1Br
InChIInChI=1S/C15H13BrFNS2/c1-10-8-13(6-7-14(10)16)18-15(19)20-9-11-2-4-12(17)5-3-11/h2-8H,9H2,1H3,(H,18,19)
InChIKeyYTJVYPNIOWRANO-UHFFFAOYSA-N
XLogP5.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.31
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-fluorophenyl)methyl N-(4-bromo-3-methylphenyl)carbamodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-bromo-3-methylphenyl)-N'-phenylthiourea
CID 2234361
{[(4-Bromophenyl)amino][(4-fluorophenyl)methylthio]methylene}methane-1,1-dicar bonitrile
CID 1258633
dodecyl N-(4-bromo-3-methylphenyl)carbamodithioate
CID 2726149
Carbanilic acid, p-bromodithio-, p-chlorobenzyl ester
CID 3032436
(4-fluorophenyl)methyl N-(4-fluorophenyl)carbamodithioate
CID 4213909
Benzenecarbothioamide, N-(4-bromophenyl)-
CID 1399104
benzyl N-(4-fluorophenyl)carbamodithioate
CID 5235968
Carbanilic acid, 4-bromo-3-methyldithio-, methyl ester
CID 3032743
Carbanilic acid, 4-bromo-3-methyldithio-, ethyl ester
CID 3032744
(3-fluorophenyl)methyl N-(3,4-difluorophenyl)carbamodithioate
CID 3540555
(4-fluorophenyl)methyl N-[3-(trifluoromethyl)phenyl]carbamodithioate
CID 3892021
benzyl N-(3,4-difluorophenyl)carbamodithioate
CID 3967574

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl N-(4-bromo-3-methylphenyl)carbamodithioate?
The IUPAC name of (4-fluorophenyl)methyl N-(4-bromo-3-methylphenyl)carbamodithioate (CID 5130536) is (4-fluorophenyl)methyl N-(4-bromo-3-methylphenyl)carbamodithioate.
What is the SMILES notation for (4-fluorophenyl)methyl N-(4-bromo-3-methylphenyl)carbamodithioate?
The canonical SMILES for (4-fluorophenyl)methyl N-(4-bromo-3-methylphenyl)carbamodithioate is Cc1cc(NC(=S)SCc2ccc(F)cc2)ccc1Br.
What is the InChIKey of (4-fluorophenyl)methyl N-(4-bromo-3-methylphenyl)carbamodithioate?
The InChIKey is YTJVYPNIOWRANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNS2/c1-10-8-13(6-7-14(10)16)18-15(19)20-9-11-2-4-12(17)5-3-11/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of (4-fluorophenyl)methyl N-(4-bromo-3-methylphenyl)carbamodithioate?
(4-fluorophenyl)methyl N-(4-bromo-3-methylphenyl)carbamodithioate has a molecular weight of 370.31 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl N-(4-bromo-3-methylphenyl)carbamodithioate is sourced from PubChem (CID 5130536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).