5-methyl-2-[methyl(thiolan-3-yl)amino]benzenecarbothioamide

C13H18N2S2 — CID 107928532

IUPAC5-methyl-2-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
SMILESCc1ccc(N(C)C2CCSC2)c(C(N)=S)c1
InChIInChI=1S/C13H18N2S2/c1-9-3-4-12(11(7-9)13(14)16)15(2)10-5-6-17-8-10/h3-4,7,10H,5-6,8H2,1-2H3,(H2,14,16)
InChIKeyOAXIZFUUCVFOSS-UHFFFAOYSA-N
MW266.44 g/mol
LogP2.57
Rot. Bonds3

About 5-methyl-2-[methyl(thiolan-3-yl)amino]benzenecarbothioamide

5-methyl-2-[methyl(thiolan-3-yl)amino]benzenecarbothioamide (PubChem CID 107928532) has the molecular formula C13H18N2S2 and a molecular weight of 266.44 g/mol. Its IUPAC name is 5-methyl-2-[methyl(thiolan-3-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
PubChem CID107928532
Molecular FormulaC13H18N2S2
Molecular Weight266.44 g/mol
Exact Mass266.09
IUPAC Name5-methyl-2-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
SMILESCc1ccc(N(C)C2CCSC2)c(C(N)=S)c1
InChIInChI=1S/C13H18N2S2/c1-9-3-4-12(11(7-9)13(14)16)15(2)10-5-6-17-8-10/h3-4,7,10H,5-6,8H2,1-2H3,(H2,14,16)
InChIKeyOAXIZFUUCVFOSS-UHFFFAOYSA-N
XLogP2.57
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
CID 107928908
3-fluoro-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
CID 43657912
3-bromo-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
CID 82804712
2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-methylbenzenecarbothioamide
CID 107928586
N-[2-(2-aminoethyl)-4-methylphenyl]-N-methylthiolan-3-amine
CID 114055297
2-[1-cyclopropylethyl(methyl)amino]-5-methylbenzenecarbothioamide
CID 107928569
2-[cyclopropyl(cyclopropylmethyl)amino]-5-methylbenzenecarbothioamide
CID 107929043
N'-hydroxy-2-[methyl(thiolan-3-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide
CID 43296689
2-amino-3-[methyl(thiolan-3-yl)amino]benzamide
CID 115544771
[3-methyl-4-[methyl(thiolan-3-yl)amino]phenyl]methanol
CID 62121720
5-methyl-2-(N,2,4-trimethylanilino)benzenecarbothioamide
CID 107928865
4-bromo-N'-hydroxy-2-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
CID 114903894

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[methyl(thiolan-3-yl)amino]benzenecarbothioamide?
The IUPAC name of 5-methyl-2-[methyl(thiolan-3-yl)amino]benzenecarbothioamide (CID 107928532) is 5-methyl-2-[methyl(thiolan-3-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-[methyl(thiolan-3-yl)amino]benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-[methyl(thiolan-3-yl)amino]benzenecarbothioamide is Cc1ccc(N(C)C2CCSC2)c(C(N)=S)c1.
What is the InChIKey of 5-methyl-2-[methyl(thiolan-3-yl)amino]benzenecarbothioamide?
The InChIKey is OAXIZFUUCVFOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S2/c1-9-3-4-12(11(7-9)13(14)16)15(2)10-5-6-17-8-10/h3-4,7,10H,5-6,8H2,1-2H3,(H2,14,16).
What are the key properties of 5-methyl-2-[methyl(thiolan-3-yl)amino]benzenecarbothioamide?
5-methyl-2-[methyl(thiolan-3-yl)amino]benzenecarbothioamide has a molecular weight of 266.44 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[methyl(thiolan-3-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 107928532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).