3-methyl-2-(thiolan-3-ylamino)benzenecarbothioamide

C12H16N2S2 — CID 107108661

IUPAC3-methyl-2-(thiolan-3-ylamino)benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1NC1CCSC1
InChIInChI=1S/C12H16N2S2/c1-8-3-2-4-10(12(13)15)11(8)14-9-5-6-16-7-9/h2-4,9,14H,5-7H2,1H3,(H2,13,15)
InChIKeyIZIUMPODQGLETK-UHFFFAOYSA-N
MW252.41 g/mol
LogP2.55
Rot. Bonds3

About 3-methyl-2-(thiolan-3-ylamino)benzenecarbothioamide

3-methyl-2-(thiolan-3-ylamino)benzenecarbothioamide (PubChem CID 107108661) has the molecular formula C12H16N2S2 and a molecular weight of 252.41 g/mol. Its IUPAC name is 3-methyl-2-(thiolan-3-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-2-(thiolan-3-ylamino)benzenecarbothioamide
PubChem CID107108661
Molecular FormulaC12H16N2S2
Molecular Weight252.41 g/mol
Exact Mass252.08
IUPAC Name3-methyl-2-(thiolan-3-ylamino)benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1NC1CCSC1
InChIInChI=1S/C12H16N2S2/c1-8-3-2-4-10(12(13)15)11(8)14-9-5-6-16-7-9/h2-4,9,14H,5-7H2,1H3,(H2,13,15)
InChIKeyIZIUMPODQGLETK-UHFFFAOYSA-N
XLogP2.55
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 52.55
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-(cyclobutylamino)-3-methylbenzenecarbothioamide
CID 107108196
3-methyl-2-[(3-methylcyclopentyl)amino]benzenecarbothioamide
CID 107108627
2-(2,3-dihydro-1H-inden-2-ylamino)-3-methylbenzenecarbothioamide
CID 107854579
2-(dicyclopropylmethylamino)-3-methylbenzenecarbothioamide
CID 107108014
3-methyl-2-(methylamino)benzenecarbothioamide
CID 107107657
3-amino-2-(thiolan-3-ylamino)benzoic acid
CID 103064531
N-(2,6-dichlorophenyl)thiolan-3-amine
CID 65467790
2-chloro-6-(thiolan-3-ylamino)benzenecarbothioamide
CID 103063232
2-[(4-ethylcyclohexyl)methylamino]-3-methylbenzenecarbothioamide
CID 107108151
2-amino-3-(thiolan-3-ylamino)benzoic acid
CID 103064516
3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107107914
methyl 2-methyl-3-(thiolan-3-ylamino)benzoate
CID 43714402

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(thiolan-3-ylamino)benzenecarbothioamide?
The IUPAC name of 3-methyl-2-(thiolan-3-ylamino)benzenecarbothioamide (CID 107108661) is 3-methyl-2-(thiolan-3-ylamino)benzenecarbothioamide.
What is the SMILES notation for 3-methyl-2-(thiolan-3-ylamino)benzenecarbothioamide?
The canonical SMILES for 3-methyl-2-(thiolan-3-ylamino)benzenecarbothioamide is Cc1cccc(C(N)=S)c1NC1CCSC1.
What is the InChIKey of 3-methyl-2-(thiolan-3-ylamino)benzenecarbothioamide?
The InChIKey is IZIUMPODQGLETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S2/c1-8-3-2-4-10(12(13)15)11(8)14-9-5-6-16-7-9/h2-4,9,14H,5-7H2,1H3,(H2,13,15).
What are the key properties of 3-methyl-2-(thiolan-3-ylamino)benzenecarbothioamide?
3-methyl-2-(thiolan-3-ylamino)benzenecarbothioamide has a molecular weight of 252.41 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(thiolan-3-ylamino)benzenecarbothioamide is sourced from PubChem (CID 107108661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).