4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide

C16H18N2OS — CID 106261364

IUPAC4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide
SMILESCOc1ccccc1CCNc1ccc(C(N)=S)cc1
InChIInChI=1S/C16H18N2OS/c1-19-15-5-3-2-4-12(15)10-11-18-14-8-6-13(7-9-14)16(17)20/h2-9,18H,10-11H2,1H3,(H2,17,20)
InChIKeyPVNJUZKXKNQRAT-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.98
Rot. Bonds6

About 4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide

4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide (PubChem CID 106261364) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide
PubChem CID106261364
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide
SMILESCOc1ccccc1CCNc1ccc(C(N)=S)cc1
InChIInChI=1S/C16H18N2OS/c1-19-15-5-3-2-4-12(15)10-11-18-14-8-6-13(7-9-14)16(17)20/h2-9,18H,10-11H2,1H3,(H2,17,20)
InChIKeyPVNJUZKXKNQRAT-UHFFFAOYSA-N
XLogP2.98
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide
CID 106261370
2-amino-5-[2-(2-methoxyphenyl)ethylamino]benzamide
CID 106262491
2-(4-fluorophenyl)-N-[4-[2-(2-methoxyphenyl)ethylamino]phenyl]acetamide
CID 112983523
2-methoxy-N-[4-[2-(2-methoxyphenyl)ethylamino]phenyl]benzamide
CID 112983517
N-[2-(2-methoxyphenyl)ethyl]naphthalen-2-amine
CID 106261920
4-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 61418085
2-[2-(2-methoxyphenyl)ethylamino]-4-methylpyridine-3-carbothioamide
CID 106261389
N'-(2-amino-2-sulfanylideneethyl)-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 106261293
N-(4-fluorophenyl)-6-[2-(2-methoxyphenyl)ethylamino]pyridine-3-carboxamide
CID 109158776
N-[5-[2-(2-methoxyphenyl)ethylamino]-2-pyridinyl]-4-methylbenzamide
CID 113028340
2-[2-(2-methoxyphenyl)ethylamino]-2-methylpropanoic acid
CID 94687146
2-[2-(2-methoxyphenyl)ethylsulfamoyl]butanethioamide
CID 106261341

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide?
The IUPAC name of 4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide (CID 106261364) is 4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide is COc1ccccc1CCNc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide?
The InChIKey is PVNJUZKXKNQRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-19-15-5-3-2-4-12(15)10-11-18-14-8-6-13(7-9-14)16(17)20/h2-9,18H,10-11H2,1H3,(H2,17,20).
What are the key properties of 4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide?
4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide has a molecular weight of 286.40 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 106261364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).