(2-bromo-3,5-ditert-butylphenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate

C20H30BrNO2S3 — CID 3402483

IUPAC(2-bromo-3,5-ditert-butylphenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
SMILESCC(C)(C)c1cc(CSC(=S)NC2CCS(=O)(=O)C2)c(Br)c(C(C)(C)C)c1
InChIInChI=1S/C20H30BrNO2S3/c1-19(2,3)14-9-13(17(21)16(10-14)20(4,5)6)11-26-18(25)22-15-7-8-27(23,24)12-15/h9-10,15H,7-8,11-12H2,1-6H3,(H,22,25)
InChIKeyHLJXDOPRSFCRNH-UHFFFAOYSA-N
MW492.57 g/mol
LogP5.34
Rot. Bonds3

About (2-bromo-3,5-ditert-butylphenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate

(2-bromo-3,5-ditert-butylphenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate (PubChem CID 3402483) has the molecular formula C20H30BrNO2S3 and a molecular weight of 492.57 g/mol. Its IUPAC name is (2-bromo-3,5-ditert-butylphenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate.

Molecular Properties

Compound Name(2-bromo-3,5-ditert-butylphenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
PubChem CID3402483
Molecular FormulaC20H30BrNO2S3
Molecular Weight492.57 g/mol
Exact Mass491.06
IUPAC Name(2-bromo-3,5-ditert-butylphenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
SMILESCC(C)(C)c1cc(CSC(=S)NC2CCS(=O)(=O)C2)c(Br)c(C(C)(C)C)c1
InChIInChI=1S/C20H30BrNO2S3/c1-19(2,3)14-9-13(17(21)16(10-14)20(4,5)6)11-26-18(25)22-15-7-8-27(23,24)12-15/h9-10,15H,7-8,11-12H2,1-6H3,(H,22,25)
InChIKeyHLJXDOPRSFCRNH-UHFFFAOYSA-N
XLogP5.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 55.34
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

2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8025269
methyl 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioylsulfanylmethyl]benzoate
CID 7174131
octyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
CID 3347206
propan-2-yl N-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioate
CID 40500494
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea
CID 7178311
2-(5-tert-butyl-1-benzofuran-3-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18860548
3-(2-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026349
4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide
CID 110297964
2-(3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 45148400
N'-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)oxamide
CID 108526829
2-[2-(4-bromophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143546
1-(4-tert-butylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide
CID 94092482

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3,5-ditert-butylphenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The IUPAC name of (2-bromo-3,5-ditert-butylphenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate (CID 3402483) is (2-bromo-3,5-ditert-butylphenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate.
What is the SMILES notation for (2-bromo-3,5-ditert-butylphenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The canonical SMILES for (2-bromo-3,5-ditert-butylphenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate is CC(C)(C)c1cc(CSC(=S)NC2CCS(=O)(=O)C2)c(Br)c(C(C)(C)C)c1.
What is the InChIKey of (2-bromo-3,5-ditert-butylphenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The InChIKey is HLJXDOPRSFCRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrNO2S3/c1-19(2,3)14-9-13(17(21)16(10-14)20(4,5)6)11-26-18(25)22-15-7-8-27(23,24)12-15/h9-10,15H,7-8,11-12H2,1-6H3,(H,22,25).
What are the key properties of (2-bromo-3,5-ditert-butylphenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
(2-bromo-3,5-ditert-butylphenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate has a molecular weight of 492.57 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3,5-ditert-butylphenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate is sourced from PubChem (CID 3402483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).