3-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide

C13H13NOS2 — CID 54966964

IUPAC3-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(COCc2cccs2)c1
InChIInChI=1S/C13H13NOS2/c14-13(16)11-4-1-3-10(7-11)8-15-9-12-5-2-6-17-12/h1-7H,8-9H2,(H2,14,16)
InChIKeyUKZDLBAKMZWWIB-UHFFFAOYSA-N
MW263.39 g/mol
LogP3.10
Rot. Bonds5

About 3-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide

3-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide (PubChem CID 54966964) has the molecular formula C13H13NOS2 and a molecular weight of 263.39 g/mol. Its IUPAC name is 3-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide
PubChem CID54966964
Molecular FormulaC13H13NOS2
Molecular Weight263.39 g/mol
Exact Mass263.04
IUPAC Name3-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(COCc2cccs2)c1
InChIInChI=1S/C13H13NOS2/c14-13(16)11-4-1-3-10(7-11)8-15-9-12-5-2-6-17-12/h1-7H,8-9H2,(H2,14,16)
InChIKeyUKZDLBAKMZWWIB-UHFFFAOYSA-N
XLogP3.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(thiophen-2-ylmethoxymethyl)benzenecarboximidamide
CID 54966719
3-[(3-methoxyphenyl)methoxymethyl]benzenecarbothioamide
CID 24701742
3-[(2-bromophenyl)methoxymethyl]benzenecarbothioamide
CID 82826436
3-(hexoxymethyl)benzenecarbothioamide
CID 29002420
3-(thiophen-2-ylmethoxymethyl)pyridine-2-carbothioamide
CID 62894465
4-(thiophen-2-ylmethoxymethyl)pyridine-2-carboximidamide
CID 63880687
3-[(2,6-dichlorophenoxy)methyl]benzenecarbothioamide
CID 60801950
O-(thiophen-2-ylmethyl) 4-hydroxybenzenecarbothioate
CID 173450161
3-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide
CID 29005520
3-[(2-fluorophenoxy)methyl]benzenecarbothioamide
CID 24707271
methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
CID 62967038
2-nitro-4-(thiophen-2-ylmethoxymethyl)aniline
CID 62187478

Frequently Asked Questions

What is the IUPAC name of 3-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide?
The IUPAC name of 3-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide (CID 54966964) is 3-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide.
What is the SMILES notation for 3-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide?
The canonical SMILES for 3-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide is NC(=S)c1cccc(COCc2cccs2)c1.
What is the InChIKey of 3-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide?
The InChIKey is UKZDLBAKMZWWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS2/c14-13(16)11-4-1-3-10(7-11)8-15-9-12-5-2-6-17-12/h1-7H,8-9H2,(H2,14,16).
What are the key properties of 3-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide?
3-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide has a molecular weight of 263.39 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide is sourced from PubChem (CID 54966964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).