2-(cyclobutylamino)-3-methylbenzenecarbothioamide

C12H16N2S — CID 107108196

IUPAC2-(cyclobutylamino)-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1NC1CCC1
InChIInChI=1S/C12H16N2S/c1-8-4-2-7-10(12(13)15)11(8)14-9-5-3-6-9/h2,4,7,9,14H,3,5-6H2,1H3,(H2,13,15)
InChIKeyMDEQMAIYVWOVHD-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.59
Rot. Bonds3

About 2-(cyclobutylamino)-3-methylbenzenecarbothioamide

2-(cyclobutylamino)-3-methylbenzenecarbothioamide (PubChem CID 107108196) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 2-(cyclobutylamino)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(cyclobutylamino)-3-methylbenzenecarbothioamide
PubChem CID107108196
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name2-(cyclobutylamino)-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1NC1CCC1
InChIInChI=1S/C12H16N2S/c1-8-4-2-7-10(12(13)15)11(8)14-9-5-3-6-9/h2,4,7,9,14H,3,5-6H2,1H3,(H2,13,15)
InChIKeyMDEQMAIYVWOVHD-UHFFFAOYSA-N
XLogP2.59
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.59
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

3-methyl-2-[(3-methylcyclopentyl)amino]benzenecarbothioamide
CID 107108627
2-(2,3-dihydro-1H-inden-2-ylamino)-3-methylbenzenecarbothioamide
CID 107854579
3-methyl-2-(thiolan-3-ylamino)benzenecarbothioamide
CID 107108661
2-(cyclooctylamino)-3-methylbenzoic acid
CID 107111851
3-methyl-2-(methylamino)benzenecarbothioamide
CID 107107657
2-(dicyclopropylmethylamino)-3-methylbenzenecarbothioamide
CID 107108014
2-N-cyclooctyl-3-methylbenzene-1,2-diamine
CID 115549944
2-[(4-ethylcyclohexyl)methylamino]-3-methylbenzenecarbothioamide
CID 107108151
4-(cyclopentylamino)-2-methylbenzenecarbothioamide
CID 81278916
2-[cyclobutyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 107108606
2-(cyclobutylamino)-3-methylbenzonitrile
CID 107106808
2-[cyclopentyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 107107840

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylamino)-3-methylbenzenecarbothioamide?
The IUPAC name of 2-(cyclobutylamino)-3-methylbenzenecarbothioamide (CID 107108196) is 2-(cyclobutylamino)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(cyclobutylamino)-3-methylbenzenecarbothioamide?
The canonical SMILES for 2-(cyclobutylamino)-3-methylbenzenecarbothioamide is Cc1cccc(C(N)=S)c1NC1CCC1.
What is the InChIKey of 2-(cyclobutylamino)-3-methylbenzenecarbothioamide?
The InChIKey is MDEQMAIYVWOVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-8-4-2-7-10(12(13)15)11(8)14-9-5-3-6-9/h2,4,7,9,14H,3,5-6H2,1H3,(H2,13,15).
What are the key properties of 2-(cyclobutylamino)-3-methylbenzenecarbothioamide?
2-(cyclobutylamino)-3-methylbenzenecarbothioamide has a molecular weight of 220.34 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylamino)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 107108196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).