O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate

C12H14BrNO3S2 — CID 102566965

IUPACO-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate
SMILESCC1(NC(=S)Oc2ccccc2Br)CCS(=O)(=O)C1
InChIInChI=1S/C12H14BrNO3S2/c1-12(6-7-19(15,16)8-12)14-11(18)17-10-5-3-2-4-9(10)13/h2-5H,6-8H2,1H3,(H,14,18)
InChIKeyKBOSWSODZUSSNP-UHFFFAOYSA-N
MW364.29 g/mol
LogP2.28
Rot. Bonds2

About O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate

O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate (PubChem CID 102566965) has the molecular formula C12H14BrNO3S2 and a molecular weight of 364.29 g/mol. Its IUPAC name is O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate.

Molecular Properties

Compound NameO-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate
PubChem CID102566965
Molecular FormulaC12H14BrNO3S2
Molecular Weight364.29 g/mol
Exact Mass362.96
IUPAC NameO-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate
SMILESCC1(NC(=S)Oc2ccccc2Br)CCS(=O)(=O)C1
InChIInChI=1S/C12H14BrNO3S2/c1-12(6-7-19(15,16)8-12)14-11(18)17-10-5-3-2-4-9(10)13/h2-5H,6-8H2,1H3,(H,14,18)
InChIKeyKBOSWSODZUSSNP-UHFFFAOYSA-N
XLogP2.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyphenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 51414995
phenyl N-(3-methyl-1,1-dioxothiolan-3-yl)carbamate
CID 3814672
1-N,2-N-bis[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzene-1,2-dicarboxamide
CID 2362502
O-(2,2-dibromoethyl) N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioate
CID 94854100
2-(2-chlorophenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 18157918
1-(4-hydroxyphenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7106340
N-[1-(2-bromophenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43679885
1,1-dimethyl-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7178379
1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-naphthalen-2-ylthiourea
CID 7100843
[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioic acid
CID 7058895
2-(2-acetamidophenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7867185
1-ethyl-3-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylthiourea
CID 3717067

Frequently Asked Questions

What is the IUPAC name of O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate?
The IUPAC name of O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate (CID 102566965) is O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate.
What is the SMILES notation for O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate?
The canonical SMILES for O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate is CC1(NC(=S)Oc2ccccc2Br)CCS(=O)(=O)C1.
What is the InChIKey of O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate?
The InChIKey is KBOSWSODZUSSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S2/c1-12(6-7-19(15,16)8-12)14-11(18)17-10-5-3-2-4-9(10)13/h2-5H,6-8H2,1H3,(H,14,18).
What are the key properties of O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate?
O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate has a molecular weight of 364.29 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate is sourced from PubChem (CID 102566965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).