2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide

C15H21N3O2S — CID 102889140

IUPAC2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
SMILESCOc1ccc(CN2CCCN(C)C(=O)C2)cc1C(N)=S
InChIInChI=1S/C15H21N3O2S/c1-17-6-3-7-18(10-14(17)19)9-11-4-5-13(20-2)12(8-11)15(16)21/h4-5,8H,3,6-7,9-10H2,1-2H3,(H2,16,21)
InChIKeyLSRMJARNKYQLMC-UHFFFAOYSA-N
MW307.42 g/mol
LogP0.99
Rot. Bonds4

About 2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide

2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide (PubChem CID 102889140) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
PubChem CID102889140
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
SMILESCOc1ccc(CN2CCCN(C)C(=O)C2)cc1C(N)=S
InChIInChI=1S/C15H21N3O2S/c1-17-6-3-7-18(10-14(17)19)9-11-4-5-13(20-2)12(8-11)15(16)21/h4-5,8H,3,6-7,9-10H2,1-2H3,(H2,16,21)
InChIKeyLSRMJARNKYQLMC-UHFFFAOYSA-N
XLogP0.99
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 50.99
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

4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889138
2-fluoro-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 107879415
2-methoxy-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 106788353
2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889120
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzenecarbothioamide
CID 65339019
2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 65343846
2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid
CID 106699434
4-[[3-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one
CID 97276412
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxybenzenecarbothioamide
CID 65339067
2-methoxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzenecarbothioamide
CID 106789013
4-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one
CID 64693098
3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 64696100

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide (CID 102889140) is 2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide is COc1ccc(CN2CCCN(C)C(=O)C2)cc1C(N)=S.
What is the InChIKey of 2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide?
The InChIKey is LSRMJARNKYQLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-17-6-3-7-18(10-14(17)19)9-11-4-5-13(20-2)12(8-11)15(16)21/h4-5,8H,3,6-7,9-10H2,1-2H3,(H2,16,21).
What are the key properties of 2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide?
2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide has a molecular weight of 307.42 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 102889140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).