2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-5-methylbenzenecarbothioamide

C16H25N3S — CID 107929337

IUPAC2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-5-methylbenzenecarbothioamide
SMILESCc1ccc(N(C)CC2(N(C)C)CCC2)c(C(N)=S)c1
InChIInChI=1S/C16H25N3S/c1-12-6-7-14(13(10-12)15(17)20)19(4)11-16(18(2)3)8-5-9-16/h6-7,10H,5,8-9,11H2,1-4H3,(H2,17,20)
InChIKeySQYCTFPXPKRJSK-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.55
Rot. Bonds5

About 2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-5-methylbenzenecarbothioamide

2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-5-methylbenzenecarbothioamide (PubChem CID 107929337) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-5-methylbenzenecarbothioamide
PubChem CID107929337
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-5-methylbenzenecarbothioamide
SMILESCc1ccc(N(C)CC2(N(C)C)CCC2)c(C(N)=S)c1
InChIInChI=1S/C16H25N3S/c1-12-6-7-14(13(10-12)15(17)20)19(4)11-16(18(2)3)8-5-9-16/h6-7,10H,5,8-9,11H2,1-4H3,(H2,17,20)
InChIKeySQYCTFPXPKRJSK-UHFFFAOYSA-N
XLogP2.55
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.55
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

1-N-[[1-(dimethylamino)cyclobutyl]methyl]-1-N,4-dimethylbenzene-1,2-diamine
CID 105414177
2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 105418138
4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3-methylbenzoic acid
CID 105415380
2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]pyridine-3-carbothioamide
CID 105418161
5-methyl-2-[methyl(oxan-3-ylmethyl)amino]benzenecarbothioamide
CID 107928994
2-(2-carbamothioyl-N,4-dimethylanilino)-N,N-diethylacetamide
CID 107928670
5-methyl-2-(N,2,4-trimethylanilino)benzenecarbothioamide
CID 107928865
5-methyl-2-[methyl(thiophen-3-ylmethyl)amino]benzenecarbothioamide
CID 114017039
5-methyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide
CID 107928594
1-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-iodo-1-N-methylbenzene-1,2-diamine
CID 105414091
5-methyl-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
CID 107928562
(1R)-1-[2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-5-fluorophenyl]ethanol
CID 105415694

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-5-methylbenzenecarbothioamide?
The IUPAC name of 2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-5-methylbenzenecarbothioamide (CID 107929337) is 2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-5-methylbenzenecarbothioamide is Cc1ccc(N(C)CC2(N(C)C)CCC2)c(C(N)=S)c1.
What is the InChIKey of 2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-5-methylbenzenecarbothioamide?
The InChIKey is SQYCTFPXPKRJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-12-6-7-14(13(10-12)15(17)20)19(4)11-16(18(2)3)8-5-9-16/h6-7,10H,5,8-9,11H2,1-4H3,(H2,17,20).
What are the key properties of 2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-5-methylbenzenecarbothioamide?
2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-5-methylbenzenecarbothioamide has a molecular weight of 291.46 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-5-methylbenzenecarbothioamide is sourced from PubChem (CID 107929337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).