(3,4-dichlorophenyl)methyl N-(4-bromophenyl)carbamodithioate

C14H10BrCl2NS2 — CID 3883798

IUPAC(3,4-dichlorophenyl)methyl N-(4-bromophenyl)carbamodithioate
SMILESS=C(Nc1ccc(Br)cc1)SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H10BrCl2NS2/c15-10-2-4-11(5-3-10)18-14(19)20-8-9-1-6-12(16)13(17)7-9/h1-7H,8H2,(H,18,19)
InChIKeyAOZXIXDHVSKSCI-UHFFFAOYSA-N
MW407.19 g/mol
LogP6.39
Rot. Bonds3

About (3,4-dichlorophenyl)methyl N-(4-bromophenyl)carbamodithioate

(3,4-dichlorophenyl)methyl N-(4-bromophenyl)carbamodithioate (PubChem CID 3883798) has the molecular formula C14H10BrCl2NS2 and a molecular weight of 407.19 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl N-(4-bromophenyl)carbamodithioate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl N-(4-bromophenyl)carbamodithioate
PubChem CID3883798
Molecular FormulaC14H10BrCl2NS2
Molecular Weight407.19 g/mol
Exact Mass404.88
IUPAC Name(3,4-dichlorophenyl)methyl N-(4-bromophenyl)carbamodithioate
SMILESS=C(Nc1ccc(Br)cc1)SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H10BrCl2NS2/c15-10-2-4-11(5-3-10)18-14(19)20-8-9-1-6-12(16)13(17)7-9/h1-7H,8H2,(H,18,19)
InChIKeyAOZXIXDHVSKSCI-UHFFFAOYSA-N
XLogP6.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.19
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-2-(3,4-dichlorophenyl)acetamide
CID 2598783
(4-fluorophenyl)methyl N-(4-fluorophenyl)carbamodithioate
CID 4213909
1,3-benzodioxol-5-ylmethyl N-(4-chloro-3-methylphenyl)carbamodithioate
CID 4212341
1-(4-bromo-3-chlorophenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100599457
(1E)-1-[amino-(4-bromoanilino)methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine
CID 15233170
N-[4-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]acetamide
CID 18209765
1-(4-bromo-3-methylphenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100599298
1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 19649583
4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 2286732
N-[4-[(4-bromobenzoyl)amino]phenyl]-3,4-dichlorobenzamide
CID 21211970
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100599441
4-[3-[(3,4-dichlorophenyl)methylsulfanyl]propanoylamino]benzamide
CID 8798553

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl N-(4-bromophenyl)carbamodithioate?
The IUPAC name of (3,4-dichlorophenyl)methyl N-(4-bromophenyl)carbamodithioate (CID 3883798) is (3,4-dichlorophenyl)methyl N-(4-bromophenyl)carbamodithioate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl N-(4-bromophenyl)carbamodithioate?
The canonical SMILES for (3,4-dichlorophenyl)methyl N-(4-bromophenyl)carbamodithioate is S=C(Nc1ccc(Br)cc1)SCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,4-dichlorophenyl)methyl N-(4-bromophenyl)carbamodithioate?
The InChIKey is AOZXIXDHVSKSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl2NS2/c15-10-2-4-11(5-3-10)18-14(19)20-8-9-1-6-12(16)13(17)7-9/h1-7H,8H2,(H,18,19).
What are the key properties of (3,4-dichlorophenyl)methyl N-(4-bromophenyl)carbamodithioate?
(3,4-dichlorophenyl)methyl N-(4-bromophenyl)carbamodithioate has a molecular weight of 407.19 g/mol, XLogP of 6.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl N-(4-bromophenyl)carbamodithioate is sourced from PubChem (CID 3883798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).