methyl-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamic acid

C14H19NO2S3 — CID 138687810

IUPACmethyl-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamic acid
SMILESCN(C(=O)O)C1(CC2(c3cccs3)SCCCS2)CC1
InChIInChI=1S/C14H19NO2S3/c1-15(12(16)17)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,16,17)
InChIKeyARCBIJRMPUVFJA-UHFFFAOYSA-N
MW329.51 g/mol
LogP4.30
Rot. Bonds4

About methyl-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamic acid

methyl-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamic acid (PubChem CID 138687810) has the molecular formula C14H19NO2S3 and a molecular weight of 329.51 g/mol. Its IUPAC name is methyl-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamic acid
PubChem CID138687810
Molecular FormulaC14H19NO2S3
Molecular Weight329.51 g/mol
Exact Mass329.06
IUPAC Namemethyl-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamic acid
SMILESCN(C(=O)O)C1(CC2(c3cccs3)SCCCS2)CC1
InChIInChI=1S/C14H19NO2S3/c1-15(12(16)17)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,16,17)
InChIKeyARCBIJRMPUVFJA-UHFFFAOYSA-N
XLogP4.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-2-methyl-4-(thiophen-2-ylmethyl)pyrrolidine-1-carboxylic acid
CID 57073182
Tert-butyl(2-thiophen-2-ylethyl)carbamic acid
CID 66881471
4-(4-methylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 117839851
Methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamic acid
CID 123569104
methyl N-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamate
CID 138687812
Tert-butyl-[2-(5-thiophen-2-ylthiophen-2-yl)ethyl]carbamic acid
CID 146403926
[4-(4-Cyanothiophen-2-yl)-2-methylbutan-2-yl]-methylcarbamic acid
CID 175438694
Methyl 4-(thiophen-2-ylmethyl)piperidine-1-carboxylate
CID 110289476

Frequently Asked Questions

What is the IUPAC name of methyl-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamic acid?
The IUPAC name of methyl-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamic acid (CID 138687810) is methyl-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamic acid.
What is the SMILES notation for methyl-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamic acid?
The canonical SMILES for methyl-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamic acid is CN(C(=O)O)C1(CC2(c3cccs3)SCCCS2)CC1.
What is the InChIKey of methyl-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamic acid?
The InChIKey is ARCBIJRMPUVFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S3/c1-15(12(16)17)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,16,17).
What are the key properties of methyl-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamic acid?
methyl-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamic acid has a molecular weight of 329.51 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamic acid is sourced from PubChem (CID 138687810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).