2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methoxybenzenecarbothioamide

C16H25N3OS — CID 105418138

IUPAC2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(N(C)CC2(N(C)C)CCC2)c1
InChIInChI=1S/C16H25N3OS/c1-18(2)16(8-5-9-16)11-19(3)14-10-12(20-4)6-7-13(14)15(17)21/h6-7,10H,5,8-9,11H2,1-4H3,(H2,17,21)
InChIKeyHZXVJWJFYIXABD-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.25
Rot. Bonds6

About 2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methoxybenzenecarbothioamide

2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methoxybenzenecarbothioamide (PubChem CID 105418138) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methoxybenzenecarbothioamide
PubChem CID105418138
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(N(C)CC2(N(C)C)CCC2)c1
InChIInChI=1S/C16H25N3OS/c1-18(2)16(8-5-9-16)11-19(3)14-10-12(20-4)6-7-13(14)15(17)21/h6-7,10H,5,8-9,11H2,1-4H3,(H2,17,21)
InChIKeyHZXVJWJFYIXABD-UHFFFAOYSA-N
XLogP2.25
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 114949468
2-[2-hydroxyethyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306245
2-[cyclopentylmethyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306773
2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-5-methylbenzenecarbothioamide
CID 107929337
2-[benzyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306308
2-(2-carbamothioyl-5-methoxy-N-methylanilino)-N-propan-2-ylacetamide
CID 81305666
4-amino-2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]benzoic acid
CID 105420191
2-[(3-chlorophenyl)methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 81297786
2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 81306253
4-methoxy-2-(2-methoxy-N-methylanilino)benzenecarbothioamide
CID 81298185
2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]pyridine-3-carbothioamide
CID 105418161
4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 63092139

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methoxybenzenecarbothioamide?
The IUPAC name of 2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methoxybenzenecarbothioamide (CID 105418138) is 2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methoxybenzenecarbothioamide?
The canonical SMILES for 2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methoxybenzenecarbothioamide is COc1ccc(C(N)=S)c(N(C)CC2(N(C)C)CCC2)c1.
What is the InChIKey of 2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methoxybenzenecarbothioamide?
The InChIKey is HZXVJWJFYIXABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-18(2)16(8-5-9-16)11-19(3)14-10-12(20-4)6-7-13(14)15(17)21/h6-7,10H,5,8-9,11H2,1-4H3,(H2,17,21).
What are the key properties of 2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methoxybenzenecarbothioamide?
2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methoxybenzenecarbothioamide has a molecular weight of 307.46 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 105418138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).