benzyl N-[4-(2-methyl-1,3-dithian-2-yl)phenyl]carbamate

C19H21NO2S2 — CID 102480888

IUPACbenzyl N-[4-(2-methyl-1,3-dithian-2-yl)phenyl]carbamate
SMILESCC1(c2ccc(NC(=O)OCc3ccccc3)cc2)SCCCS1
InChIInChI=1S/C19H21NO2S2/c1-19(23-12-5-13-24-19)16-8-10-17(11-9-16)20-18(21)22-14-15-6-3-2-4-7-15/h2-4,6-11H,5,12-14H2,1H3,(H,20,21)
InChIKeyCXUWHJPNRXGGQY-UHFFFAOYSA-N
MW359.52 g/mol
LogP5.48
Rot. Bonds4

About benzyl N-[4-(2-methyl-1,3-dithian-2-yl)phenyl]carbamate

benzyl N-[4-(2-methyl-1,3-dithian-2-yl)phenyl]carbamate (PubChem CID 102480888) has the molecular formula C19H21NO2S2 and a molecular weight of 359.52 g/mol. Its IUPAC name is benzyl N-[4-(2-methyl-1,3-dithian-2-yl)phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-methyl-1,3-dithian-2-yl)phenyl]carbamate
PubChem CID102480888
Molecular FormulaC19H21NO2S2
Molecular Weight359.52 g/mol
Exact Mass359.10
IUPAC Namebenzyl N-[4-(2-methyl-1,3-dithian-2-yl)phenyl]carbamate
SMILESCC1(c2ccc(NC(=O)OCc3ccccc3)cc2)SCCCS1
InChIInChI=1S/C19H21NO2S2/c1-19(23-12-5-13-24-19)16-8-10-17(11-9-16)20-18(21)22-14-15-6-3-2-4-7-15/h2-4,6-11H,5,12-14H2,1H3,(H,20,21)
InChIKeyCXUWHJPNRXGGQY-UHFFFAOYSA-N
XLogP5.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.52
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-(4-acetylphenyl)carbamate
CID 2994007
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CID 70641351
benzyl N-[4-(2-aminoethyl)phenyl]carbamate
CID 86810400
benzyl N-[4-(trifluoromethoxy)phenyl]carbamate
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benzyl N-[4-(4-methoxyphenyl)phenyl]carbamate
CID 102104858
benzyl N-(4-cyanophenyl)carbamate
CID 4935649
molecular hydrogen;[4-(phenylmethoxycarbonylamino)phenyl]boronic acid
CID 161029288
benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991
benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 119009610
benzyl N-(4-isocyanatophenyl)carbamate
CID 169355606
benzyl N-(1-ethyl-6-oxo-3-pyridinyl)carbamate
CID 130157687
[4-(phenylmethoxycarbonylamino)phenyl] cyclopropanecarboxylate
CID 67154778

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-methyl-1,3-dithian-2-yl)phenyl]carbamate?
The IUPAC name of benzyl N-[4-(2-methyl-1,3-dithian-2-yl)phenyl]carbamate (CID 102480888) is benzyl N-[4-(2-methyl-1,3-dithian-2-yl)phenyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-methyl-1,3-dithian-2-yl)phenyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-methyl-1,3-dithian-2-yl)phenyl]carbamate is CC1(c2ccc(NC(=O)OCc3ccccc3)cc2)SCCCS1.
What is the InChIKey of benzyl N-[4-(2-methyl-1,3-dithian-2-yl)phenyl]carbamate?
The InChIKey is CXUWHJPNRXGGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S2/c1-19(23-12-5-13-24-19)16-8-10-17(11-9-16)20-18(21)22-14-15-6-3-2-4-7-15/h2-4,6-11H,5,12-14H2,1H3,(H,20,21).
What are the key properties of benzyl N-[4-(2-methyl-1,3-dithian-2-yl)phenyl]carbamate?
benzyl N-[4-(2-methyl-1,3-dithian-2-yl)phenyl]carbamate has a molecular weight of 359.52 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-methyl-1,3-dithian-2-yl)phenyl]carbamate is sourced from PubChem (CID 102480888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).