2-[benzyl(methyl)amino]-4-methoxybenzenecarbothioamide

C16H18N2OS — CID 81306308

IUPAC2-[benzyl(methyl)amino]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(N(C)Cc2ccccc2)c1
InChIInChI=1S/C16H18N2OS/c1-18(11-12-6-4-3-5-7-12)15-10-13(19-2)8-9-14(15)16(17)20/h3-10H,11H2,1-2H3,(H2,17,20)
InChIKeyZMGKFWMBCAOPFI-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.97
Rot. Bonds5

About 2-[benzyl(methyl)amino]-4-methoxybenzenecarbothioamide

2-[benzyl(methyl)amino]-4-methoxybenzenecarbothioamide (PubChem CID 81306308) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-4-methoxybenzenecarbothioamide
PubChem CID81306308
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name2-[benzyl(methyl)amino]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(N(C)Cc2ccccc2)c1
InChIInChI=1S/C16H18N2OS/c1-18(11-12-6-4-3-5-7-12)15-10-13(19-2)8-9-14(15)16(17)20/h3-10H,11H2,1-2H3,(H2,17,20)
InChIKeyZMGKFWMBCAOPFI-UHFFFAOYSA-N
XLogP2.97
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.97
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

2-[(3-chlorophenyl)methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 81297786
4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 63092139
2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 81306253
2-[2-hydroxyethyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306245
4-methoxy-2-(2-methoxy-N-methylanilino)benzenecarbothioamide
CID 81298185
2-[cyclopentylmethyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306773
2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 105418138
4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62301586
2-(2-carbamothioyl-5-methoxy-N-methylanilino)-N-propan-2-ylacetamide
CID 81305666
2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 114949468
4-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 114902862
2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzoic acid
CID 81304608

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-4-methoxybenzenecarbothioamide?
The IUPAC name of 2-[benzyl(methyl)amino]-4-methoxybenzenecarbothioamide (CID 81306308) is 2-[benzyl(methyl)amino]-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-[benzyl(methyl)amino]-4-methoxybenzenecarbothioamide?
The canonical SMILES for 2-[benzyl(methyl)amino]-4-methoxybenzenecarbothioamide is COc1ccc(C(N)=S)c(N(C)Cc2ccccc2)c1.
What is the InChIKey of 2-[benzyl(methyl)amino]-4-methoxybenzenecarbothioamide?
The InChIKey is ZMGKFWMBCAOPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-18(11-12-6-4-3-5-7-12)15-10-13(19-2)8-9-14(15)16(17)20/h3-10H,11H2,1-2H3,(H2,17,20).
What are the key properties of 2-[benzyl(methyl)amino]-4-methoxybenzenecarbothioamide?
2-[benzyl(methyl)amino]-4-methoxybenzenecarbothioamide has a molecular weight of 286.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 81306308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).