2-[2-(2-methylphenyl)ethylamino]benzenecarbothioamide

C16H18N2S — CID 79749161

IUPAC2-[2-(2-methylphenyl)ethylamino]benzenecarbothioamide
SMILESCc1ccccc1CCNc1ccccc1C(N)=S
InChIInChI=1S/C16H18N2S/c1-12-6-2-3-7-13(12)10-11-18-15-9-5-4-8-14(15)16(17)19/h2-9,18H,10-11H2,1H3,(H2,17,19)
InChIKeyXGXOGYUEPXMFBJ-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.28
Rot. Bonds5

About 2-[2-(2-methylphenyl)ethylamino]benzenecarbothioamide

2-[2-(2-methylphenyl)ethylamino]benzenecarbothioamide (PubChem CID 79749161) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-[2-(2-methylphenyl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(2-methylphenyl)ethylamino]benzenecarbothioamide
PubChem CID79749161
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Name2-[2-(2-methylphenyl)ethylamino]benzenecarbothioamide
SMILESCc1ccccc1CCNc1ccccc1C(N)=S
InChIInChI=1S/C16H18N2S/c1-12-6-2-3-7-13(12)10-11-18-15-9-5-4-8-14(15)16(17)19/h2-9,18H,10-11H2,1H3,(H2,17,19)
InChIKeyXGXOGYUEPXMFBJ-UHFFFAOYSA-N
XLogP3.28
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoroethylamino)benzenecarbothioamide
CID 130504409
2-chloro-N-[2-(2-methylphenyl)ethyl]aniline
CID 54796032
3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107107914
2-(4-methylpentylamino)benzenecarbothioamide
CID 63004209
2-[2-(diethylamino)ethylamino]benzenecarbothioamide
CID 28601052
5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 62492832
2-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 63306544
4,5-dimethyl-2-N-[2-(2-methylphenyl)ethyl]benzene-1,2-diamine
CID 115126820
2-[3-(N-methylanilino)propylamino]benzenecarbothioamide
CID 28601359
3-methyl-2-(2-phenylethylamino)benzenecarbothioamide
CID 107107742
2,4-dimethyl-N-[2-(2-methylphenyl)ethyl]aniline
CID 54796543
2-fluoro-6-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 79512483

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylphenyl)ethylamino]benzenecarbothioamide?
The IUPAC name of 2-[2-(2-methylphenyl)ethylamino]benzenecarbothioamide (CID 79749161) is 2-[2-(2-methylphenyl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 2-[2-(2-methylphenyl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 2-[2-(2-methylphenyl)ethylamino]benzenecarbothioamide is Cc1ccccc1CCNc1ccccc1C(N)=S.
What is the InChIKey of 2-[2-(2-methylphenyl)ethylamino]benzenecarbothioamide?
The InChIKey is XGXOGYUEPXMFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c1-12-6-2-3-7-13(12)10-11-18-15-9-5-4-8-14(15)16(17)19/h2-9,18H,10-11H2,1H3,(H2,17,19).
What are the key properties of 2-[2-(2-methylphenyl)ethylamino]benzenecarbothioamide?
2-[2-(2-methylphenyl)ethylamino]benzenecarbothioamide has a molecular weight of 270.40 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylphenyl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 79749161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).