methyl N-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamate

C14H19NO2S3 — CID 138687812

IUPACmethyl N-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamate
SMILESCOC(=O)NC1(CC2(c3cccs3)SCCCS2)CC1
InChIInChI=1S/C14H19NO2S3/c1-17-12(16)15-13(5-6-13)10-14(11-4-2-7-18-11)19-8-3-9-20-14/h2,4,7H,3,5-6,8-10H2,1H3,(H,15,16)
InChIKeyQZNHTHTYWPIXKL-UHFFFAOYSA-N
MW329.51 g/mol
LogP4.05
Rot. Bonds4

About methyl N-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamate

methyl N-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamate (PubChem CID 138687812) has the molecular formula C14H19NO2S3 and a molecular weight of 329.51 g/mol. Its IUPAC name is methyl N-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamate
PubChem CID138687812
Molecular FormulaC14H19NO2S3
Molecular Weight329.51 g/mol
Exact Mass329.06
IUPAC Namemethyl N-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamate
SMILESCOC(=O)NC1(CC2(c3cccs3)SCCCS2)CC1
InChIInChI=1S/C14H19NO2S3/c1-17-12(16)15-13(5-6-13)10-14(11-4-2-7-18-11)19-8-3-9-20-14/h2,4,7H,3,5-6,8-10H2,1H3,(H,15,16)
InChIKeyQZNHTHTYWPIXKL-UHFFFAOYSA-N
XLogP4.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1,1-Dimethyl-2-thiophen-2-yl-ethyl)-carbamic acid tert-butyl ester
CID 69065499
(1-Thiophen-2-ylcyclopropyl)carbamic acid tert-butyl ester
CID 69849935
Methyl-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamic acid
CID 138687810
methyl N-(2-thiophen-2-ylcyclopropyl)carbamate
CID 110711256
methyl N-(2-thiophen-2-ylpropan-2-yl)carbamate
CID 110870549

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamate?
The IUPAC name of methyl N-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamate (CID 138687812) is methyl N-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamate.
What is the SMILES notation for methyl N-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamate?
The canonical SMILES for methyl N-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamate is COC(=O)NC1(CC2(c3cccs3)SCCCS2)CC1.
What is the InChIKey of methyl N-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamate?
The InChIKey is QZNHTHTYWPIXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S3/c1-17-12(16)15-13(5-6-13)10-14(11-4-2-7-18-11)19-8-3-9-20-14/h2,4,7H,3,5-6,8-10H2,1H3,(H,15,16).
What are the key properties of methyl N-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamate?
methyl N-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamate has a molecular weight of 329.51 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamate is sourced from PubChem (CID 138687812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).