2-(2-ethoxyanilino)-3-methylbenzenecarbothioamide

C16H18N2OS — CID 107107683

IUPAC2-(2-ethoxyanilino)-3-methylbenzenecarbothioamide
SMILESCCOc1ccccc1Nc1c(C)cccc1C(N)=S
InChIInChI=1S/C16H18N2OS/c1-3-19-14-10-5-4-9-13(14)18-15-11(2)7-6-8-12(15)16(17)20/h4-10,18H,3H2,1-2H3,(H2,17,20)
InChIKeyOXZJBAYGICHAKS-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.77
Rot. Bonds5

About 2-(2-ethoxyanilino)-3-methylbenzenecarbothioamide

2-(2-ethoxyanilino)-3-methylbenzenecarbothioamide (PubChem CID 107107683) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-(2-ethoxyanilino)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(2-ethoxyanilino)-3-methylbenzenecarbothioamide
PubChem CID107107683
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name2-(2-ethoxyanilino)-3-methylbenzenecarbothioamide
SMILESCCOc1ccccc1Nc1c(C)cccc1C(N)=S
InChIInChI=1S/C16H18N2OS/c1-3-19-14-10-5-4-9-13(14)18-15-11(2)7-6-8-12(15)16(17)20/h4-10,18H,3H2,1-2H3,(H2,17,20)
InChIKeyOXZJBAYGICHAKS-UHFFFAOYSA-N
XLogP3.77
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.77
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

2-[(6-ethoxy-3-pyridinyl)amino]-3-methylbenzenecarbothioamide
CID 107108446
2-bromo-4-(2-ethoxyanilino)-3-fluorobenzenecarbothioamide
CID 107534515
2-(2,4-dimethoxyanilino)-3-methylbenzenecarbothioamide
CID 107107680
2-(3-chloro-2-methylanilino)-3-methylbenzenecarbothioamide
CID 107107691
2-(2-bromo-5-fluoroanilino)-3-methylbenzenecarbothioamide
CID 107635657
2-(2-ethoxyanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546227
3-methyl-2-(methylamino)benzenecarbothioamide
CID 107107657
ethyl 2-(2-carbamothioyl-6-methylanilino)propanoate
CID 107108016
2-(2-ethoxyanilino)benzoic acid
CID 726510
3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107107914
3-methyl-2-(2-propoxyphenoxy)benzenecarbothioamide
CID 107108752
3-(2-ethoxyanilino)-4-hydroxycyclobut-3-ene-1,2-dione
CID 20950471

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyanilino)-3-methylbenzenecarbothioamide?
The IUPAC name of 2-(2-ethoxyanilino)-3-methylbenzenecarbothioamide (CID 107107683) is 2-(2-ethoxyanilino)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(2-ethoxyanilino)-3-methylbenzenecarbothioamide?
The canonical SMILES for 2-(2-ethoxyanilino)-3-methylbenzenecarbothioamide is CCOc1ccccc1Nc1c(C)cccc1C(N)=S.
What is the InChIKey of 2-(2-ethoxyanilino)-3-methylbenzenecarbothioamide?
The InChIKey is OXZJBAYGICHAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-3-19-14-10-5-4-9-13(14)18-15-11(2)7-6-8-12(15)16(17)20/h4-10,18H,3H2,1-2H3,(H2,17,20).
What are the key properties of 2-(2-ethoxyanilino)-3-methylbenzenecarbothioamide?
2-(2-ethoxyanilino)-3-methylbenzenecarbothioamide has a molecular weight of 286.40 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyanilino)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 107107683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).