(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-(4-methylphenyl)sulfanylcarbamate

C18H19NO4S — CID 21481699

IUPAC(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-(4-methylphenyl)sulfanylcarbamate
SMILESCc1ccc(SN(C)C(=O)Oc2cccc3c2OC(C)(C)O3)cc1
InChIInChI=1S/C18H19NO4S/c1-12-8-10-13(11-9-12)24-19(4)17(20)21-14-6-5-7-15-16(14)23-18(2,3)22-15/h5-11H,1-4H3
InChIKeyQVAJYNCUHHTQGM-UHFFFAOYSA-N
MW345.42 g/mol
LogP4.64
Rot. Bonds3

About (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-(4-methylphenyl)sulfanylcarbamate

(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-(4-methylphenyl)sulfanylcarbamate (PubChem CID 21481699) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-(4-methylphenyl)sulfanylcarbamate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-(4-methylphenyl)sulfanylcarbamate
PubChem CID21481699
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-(4-methylphenyl)sulfanylcarbamate
SMILESCc1ccc(SN(C)C(=O)Oc2cccc3c2OC(C)(C)O3)cc1
InChIInChI=1S/C18H19NO4S/c1-12-8-10-13(11-9-12)24-19(4)17(20)21-14-6-5-7-15-16(14)23-18(2,3)22-15/h5-11H,1-4H3
InChIKeyQVAJYNCUHHTQGM-UHFFFAOYSA-N
XLogP4.64
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-piperidin-1-ylsulfanylcarbamate
CID 88726504
(2,2-dimethyl-1,3-benzodioxol-4-yl) acetate
CID 91551144
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(1,3-benzodioxol-5-ylsulfanyl)-N-methylcarbamate
CID 23620785
2,2-dimethyl-N-(4-methylphenyl)-1,3-benzodioxol-4-amine
CID 121332944
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(4-tert-butyl-2-methylphenyl)sulfanyl-N-methylcarbamate
CID 23620789
methyl N-(2,2-dimethyl-1,3-benzodioxol-4-yl)carbamate;hydrochloride
CID 140552270
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-carbonochloridoyl-N-methylcarbamate
CID 13037458
1-(butylamino)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propan-2-ol
CID 13323732
acetyl-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]carbamic acid
CID 163562870
3-[3-[bis[3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propyl]amino]-2,5-dioxopyrrolidin-1-yl]propanoic acid
CID 67910454
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[diphenoxyphosphoryl(methyl)amino]sulfanyl-N-methylcarbamate
CID 54543246
carbamic acid;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate
CID 87434791

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-(4-methylphenyl)sulfanylcarbamate?
The IUPAC name of (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-(4-methylphenyl)sulfanylcarbamate (CID 21481699) is (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-(4-methylphenyl)sulfanylcarbamate.
What is the SMILES notation for (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-(4-methylphenyl)sulfanylcarbamate?
The canonical SMILES for (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-(4-methylphenyl)sulfanylcarbamate is Cc1ccc(SN(C)C(=O)Oc2cccc3c2OC(C)(C)O3)cc1.
What is the InChIKey of (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-(4-methylphenyl)sulfanylcarbamate?
The InChIKey is QVAJYNCUHHTQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-12-8-10-13(11-9-12)24-19(4)17(20)21-14-6-5-7-15-16(14)23-18(2,3)22-15/h5-11H,1-4H3.
What are the key properties of (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-(4-methylphenyl)sulfanylcarbamate?
(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-(4-methylphenyl)sulfanylcarbamate has a molecular weight of 345.42 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-(4-methylphenyl)sulfanylcarbamate is sourced from PubChem (CID 21481699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).