2-(3-ethylsulfanylpropylamino)-5-methylbenzenecarbothioamide

C13H20N2S2 — CID 114248077

IUPAC2-(3-ethylsulfanylpropylamino)-5-methylbenzenecarbothioamide
SMILESCCSCCCNc1ccc(C)cc1C(N)=S
InChIInChI=1S/C13H20N2S2/c1-3-17-8-4-7-15-12-6-5-10(2)9-11(12)13(14)16/h5-6,9,15H,3-4,7-8H2,1-2H3,(H2,14,16)
InChIKeyVBFMCBBFDLJVPA-UHFFFAOYSA-N
MW268.45 g/mol
LogP3.18
Rot. Bonds7

About 2-(3-ethylsulfanylpropylamino)-5-methylbenzenecarbothioamide

2-(3-ethylsulfanylpropylamino)-5-methylbenzenecarbothioamide (PubChem CID 114248077) has the molecular formula C13H20N2S2 and a molecular weight of 268.45 g/mol. Its IUPAC name is 2-(3-ethylsulfanylpropylamino)-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(3-ethylsulfanylpropylamino)-5-methylbenzenecarbothioamide
PubChem CID114248077
Molecular FormulaC13H20N2S2
Molecular Weight268.45 g/mol
Exact Mass268.11
IUPAC Name2-(3-ethylsulfanylpropylamino)-5-methylbenzenecarbothioamide
SMILESCCSCCCNc1ccc(C)cc1C(N)=S
InChIInChI=1S/C13H20N2S2/c1-3-17-8-4-7-15-12-6-5-10(2)9-11(12)13(14)16/h5-6,9,15H,3-4,7-8H2,1-2H3,(H2,14,16)
InChIKeyVBFMCBBFDLJVPA-UHFFFAOYSA-N
XLogP3.18
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)-5-methylbenzenecarbothioamide
CID 107928326
2-(3-cyclopropylpropylamino)-5-methylbenzenecarbothioamide
CID 107929313
2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide
CID 107928610
5-methyl-2-[(2-methyl-2-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 107929285
5-methyl-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 107929014
2-(3-ethylsulfanylpropylamino)-6-fluorobenzenecarbothioamide
CID 114248076
5-chloro-2-(2-methylsulfanylethylamino)benzenecarbothioamide
CID 63957410
2-amino-N-(3-ethylsulfanylpropyl)-5-methylbenzamide
CID 114247737
2-[(4-ethylcyclohexyl)methylamino]-5-methylbenzenecarbothioamide
CID 107928838
5-methyl-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 114017092
5-methyl-2-[(1-methylcyclobutyl)methylamino]benzenecarbothioamide
CID 114108061
2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide
CID 107929339

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanylpropylamino)-5-methylbenzenecarbothioamide?
The IUPAC name of 2-(3-ethylsulfanylpropylamino)-5-methylbenzenecarbothioamide (CID 114248077) is 2-(3-ethylsulfanylpropylamino)-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(3-ethylsulfanylpropylamino)-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-(3-ethylsulfanylpropylamino)-5-methylbenzenecarbothioamide is CCSCCCNc1ccc(C)cc1C(N)=S.
What is the InChIKey of 2-(3-ethylsulfanylpropylamino)-5-methylbenzenecarbothioamide?
The InChIKey is VBFMCBBFDLJVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S2/c1-3-17-8-4-7-15-12-6-5-10(2)9-11(12)13(14)16/h5-6,9,15H,3-4,7-8H2,1-2H3,(H2,14,16).
What are the key properties of 2-(3-ethylsulfanylpropylamino)-5-methylbenzenecarbothioamide?
2-(3-ethylsulfanylpropylamino)-5-methylbenzenecarbothioamide has a molecular weight of 268.45 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanylpropylamino)-5-methylbenzenecarbothioamide is sourced from PubChem (CID 114248077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).