N-(2-ethoxyphenyl)methanethioamide

C9H11NOS — CID 88853700

IUPACN-(2-ethoxyphenyl)methanethioamide
SMILESCCOc1ccccc1NC=S
InChIInChI=1S/C9H11NOS/c1-2-11-9-6-4-3-5-8(9)10-7-12/h3-7H,2H2,1H3,(H,10,12)
InChIKeyIKJILQMWBDGVDJ-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.45
Rot. Bonds4

About N-(2-ethoxyphenyl)methanethioamide

N-(2-ethoxyphenyl)methanethioamide (PubChem CID 88853700) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)methanethioamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)methanethioamide
PubChem CID88853700
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC NameN-(2-ethoxyphenyl)methanethioamide
SMILESCCOc1ccccc1NC=S
InChIInChI=1S/C9H11NOS/c1-2-11-9-6-4-3-5-8(9)10-7-12/h3-7H,2H2,1H3,(H,10,12)
InChIKeyIKJILQMWBDGVDJ-UHFFFAOYSA-N
XLogP2.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-(2-methoxyphenyl)methanethioamide
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1-(2-ethoxyphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea
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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)methanethioamide?
The IUPAC name of N-(2-ethoxyphenyl)methanethioamide (CID 88853700) is N-(2-ethoxyphenyl)methanethioamide.
What is the SMILES notation for N-(2-ethoxyphenyl)methanethioamide?
The canonical SMILES for N-(2-ethoxyphenyl)methanethioamide is CCOc1ccccc1NC=S.
What is the InChIKey of N-(2-ethoxyphenyl)methanethioamide?
The InChIKey is IKJILQMWBDGVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-2-11-9-6-4-3-5-8(9)10-7-12/h3-7H,2H2,1H3,(H,10,12).
What are the key properties of N-(2-ethoxyphenyl)methanethioamide?
N-(2-ethoxyphenyl)methanethioamide has a molecular weight of 181.26 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)methanethioamide is sourced from PubChem (CID 88853700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).