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

C15H21N3O2S — CID 102889138

IUPAC4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)cc1CN1CCCN(C)C(=O)C1
InChIInChI=1S/C15H21N3O2S/c1-17-6-3-7-18(10-14(17)19)9-12-8-11(15(16)21)4-5-13(12)20-2/h4-5,8H,3,6-7,9-10H2,1-2H3,(H2,16,21)
InChIKeyKFXNJVQRJIJUTB-UHFFFAOYSA-N
MW307.42 g/mol
LogP0.99
Rot. Bonds4

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

4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide (PubChem CID 102889138) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
PubChem CID102889138
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)cc1CN1CCCN(C)C(=O)C1
InChIInChI=1S/C15H21N3O2S/c1-17-6-3-7-18(10-14(17)19)9-12-8-11(15(16)21)4-5-13(12)20-2/h4-5,8H,3,6-7,9-10H2,1-2H3,(H2,16,21)
InChIKeyKFXNJVQRJIJUTB-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

2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889140
4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzaldehyde
CID 102889608
2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889120
3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-4-methoxybenzenecarbothioamide
CID 106836011
3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 64696100
1-[(5-acetyl-2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 43226156
2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117444225
2-methoxy-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 106788353
3-[(3-carbamoylpiperidin-1-yl)methyl]-4-methoxybenzoic acid
CID 62019341
4-methoxy-3-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 104511862
4-methoxy-3-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
CID 106548701
1-[3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-methoxyphenyl]ethanone
CID 102977480

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide (CID 102889138) is 4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide is COc1ccc(C(N)=S)cc1CN1CCCN(C)C(=O)C1.
What is the InChIKey of 4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide?
The InChIKey is KFXNJVQRJIJUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-17-6-3-7-18(10-14(17)19)9-12-8-11(15(16)21)4-5-13(12)20-2/h4-5,8H,3,6-7,9-10H2,1-2H3,(H2,16,21).
What are the key properties of 4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide?
4-methoxy-3-[(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 4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 102889138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).