2-[(3-methoxyphenyl)methylamino]-5-methylbenzenecarbothioamide

C16H18N2OS — CID 107928607

IUPAC2-[(3-methoxyphenyl)methylamino]-5-methylbenzenecarbothioamide
SMILESCOc1cccc(CNc2ccc(C)cc2C(N)=S)c1
InChIInChI=1S/C16H18N2OS/c1-11-6-7-15(14(8-11)16(17)20)18-10-12-4-3-5-13(9-12)19-2/h3-9,18H,10H2,1-2H3,(H2,17,20)
InChIKeyNUFCRVIAPXMBRU-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.25
Rot. Bonds5

About 2-[(3-methoxyphenyl)methylamino]-5-methylbenzenecarbothioamide

2-[(3-methoxyphenyl)methylamino]-5-methylbenzenecarbothioamide (PubChem CID 107928607) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylamino]-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylamino]-5-methylbenzenecarbothioamide
PubChem CID107928607
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name2-[(3-methoxyphenyl)methylamino]-5-methylbenzenecarbothioamide
SMILESCOc1cccc(CNc2ccc(C)cc2C(N)=S)c1
InChIInChI=1S/C16H18N2OS/c1-11-6-7-15(14(8-11)16(17)20)18-10-12-4-3-5-13(9-12)19-2/h3-9,18H,10H2,1-2H3,(H2,17,20)
InChIKeyNUFCRVIAPXMBRU-UHFFFAOYSA-N
XLogP3.25
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.25
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-fluoro-N-[(3-methoxyphenyl)methyl]-5-methylaniline
CID 28879448
5-bromo-2-[2-(3-methoxyphenyl)ethylamino]benzenecarbothioamide
CID 107854640
N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline
CID 43718638
2-[(3-fluorophenyl)methylamino]-4-methoxybenzenecarbothioamide
CID 81306829
N-[(3-methoxyphenyl)methyl]-4-methylaniline
CID 23255337
2-(ethylamino)-5-methylbenzenecarbothioamide
CID 107928326
2-methoxy-4-methyl-N-[(3-methylphenyl)methyl]aniline
CID 54865901
3,5-difluoro-4-[(3-methoxyphenyl)methylamino]benzenecarbothioamide
CID 81285851
5-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 107928888
3-N-[(3-methoxyphenyl)methyl]-4-methylbenzene-1,3-diamine
CID 62589428
2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide
CID 107928610
2-methoxy-4-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 61211307

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylamino]-5-methylbenzenecarbothioamide?
The IUPAC name of 2-[(3-methoxyphenyl)methylamino]-5-methylbenzenecarbothioamide (CID 107928607) is 2-[(3-methoxyphenyl)methylamino]-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylamino]-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-[(3-methoxyphenyl)methylamino]-5-methylbenzenecarbothioamide is COc1cccc(CNc2ccc(C)cc2C(N)=S)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylamino]-5-methylbenzenecarbothioamide?
The InChIKey is NUFCRVIAPXMBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-11-6-7-15(14(8-11)16(17)20)18-10-12-4-3-5-13(9-12)19-2/h3-9,18H,10H2,1-2H3,(H2,17,20).
What are the key properties of 2-[(3-methoxyphenyl)methylamino]-5-methylbenzenecarbothioamide?
2-[(3-methoxyphenyl)methylamino]-5-methylbenzenecarbothioamide has a molecular weight of 286.40 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylamino]-5-methylbenzenecarbothioamide is sourced from PubChem (CID 107928607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).