(3,4-dibromophenyl) N,N-bis(1-sulfanylethyl)carbamate

C11H13Br2NO2S2 — CID 57287504

IUPAC(3,4-dibromophenyl) N,N-bis(1-sulfanylethyl)carbamate
SMILESCC(S)N(C(=O)Oc1ccc(Br)c(Br)c1)C(C)S
InChIInChI=1S/C11H13Br2NO2S2/c1-6(17)14(7(2)18)11(15)16-8-3-4-9(12)10(13)5-8/h3-7,17-18H,1-2H3
InChIKeyXYBLJUXOVRVNIW-UHFFFAOYSA-N
MW415.17 g/mol
LogP4.56
Rot. Bonds3

About (3,4-dibromophenyl) N,N-bis(1-sulfanylethyl)carbamate

(3,4-dibromophenyl) N,N-bis(1-sulfanylethyl)carbamate (PubChem CID 57287504) has the molecular formula C11H13Br2NO2S2 and a molecular weight of 415.17 g/mol. Its IUPAC name is (3,4-dibromophenyl) N,N-bis(1-sulfanylethyl)carbamate.

Molecular Properties

Compound Name(3,4-dibromophenyl) N,N-bis(1-sulfanylethyl)carbamate
PubChem CID57287504
Molecular FormulaC11H13Br2NO2S2
Molecular Weight415.17 g/mol
Exact Mass412.88
IUPAC Name(3,4-dibromophenyl) N,N-bis(1-sulfanylethyl)carbamate
SMILESCC(S)N(C(=O)Oc1ccc(Br)c(Br)c1)C(C)S
InChIInChI=1S/C11H13Br2NO2S2/c1-6(17)14(7(2)18)11(15)16-8-3-4-9(12)10(13)5-8/h3-7,17-18H,1-2H3
InChIKeyXYBLJUXOVRVNIW-UHFFFAOYSA-N
XLogP4.56
TPSA29.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.17
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-amino-3-bromophenyl) N,N-dimethylcarbamate
CID 156649219
(3-bromo-4-fluorophenyl) 2-methylpropanoate
CID 14985061
2-bromo-1-propan-2-yl-4-propan-2-yloxybenzene
CID 130848311
1,2-dibromo-4-(3,4-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 12989314
[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] N,N-di(propan-2-yl)carbamate
CID 78127654
(3-methyl-4-propan-2-ylphenyl) 2-bromo-5-methoxybenzoate
CID 7927182
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-one
CID 83988112
(6-bromonaphthalen-2-yl) N,N-dimethylcarbamate
CID 807327
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one
CID 65327428
2-(4-bromo-3-methylphenoxy)propanamide
CID 81302434
1-(2-bromo-5-methoxyphenyl)-2-propan-2-yloxyethanone
CID 105117164
2-bromo-4-propan-2-yloxybenzaldehyde
CID 104573949

Frequently Asked Questions

What is the IUPAC name of (3,4-dibromophenyl) N,N-bis(1-sulfanylethyl)carbamate?
The IUPAC name of (3,4-dibromophenyl) N,N-bis(1-sulfanylethyl)carbamate (CID 57287504) is (3,4-dibromophenyl) N,N-bis(1-sulfanylethyl)carbamate.
What is the SMILES notation for (3,4-dibromophenyl) N,N-bis(1-sulfanylethyl)carbamate?
The canonical SMILES for (3,4-dibromophenyl) N,N-bis(1-sulfanylethyl)carbamate is CC(S)N(C(=O)Oc1ccc(Br)c(Br)c1)C(C)S.
What is the InChIKey of (3,4-dibromophenyl) N,N-bis(1-sulfanylethyl)carbamate?
The InChIKey is XYBLJUXOVRVNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO2S2/c1-6(17)14(7(2)18)11(15)16-8-3-4-9(12)10(13)5-8/h3-7,17-18H,1-2H3.
What are the key properties of (3,4-dibromophenyl) N,N-bis(1-sulfanylethyl)carbamate?
(3,4-dibromophenyl) N,N-bis(1-sulfanylethyl)carbamate has a molecular weight of 415.17 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dibromophenyl) N,N-bis(1-sulfanylethyl)carbamate is sourced from PubChem (CID 57287504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).