4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methoxybenzenecarboximidamide

C16H25N3OS — CID 107455552

IUPAC4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCSC(C)(C)CC2)cc1OC
InChIInChI=1S/C16H25N3OS/c1-16(2)6-7-19(8-9-21-16)11-12-4-5-13(15(17)18)14(10-12)20-3/h4-5,10H,6-9,11H2,1-3H3,(H3,17,18)
InChIKeyUKHFFMHGOUEGSR-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.70
Rot. Bonds4

About 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methoxybenzenecarboximidamide

4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methoxybenzenecarboximidamide (PubChem CID 107455552) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methoxybenzenecarboximidamide
PubChem CID107455552
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCSC(C)(C)CC2)cc1OC
InChIInChI=1S/C16H25N3OS/c1-16(2)6-7-19(8-9-21-16)11-12-4-5-13(15(17)18)14(10-12)20-3/h4-5,10H,6-9,11H2,1-3H3,(H3,17,18)
InChIKeyUKHFFMHGOUEGSR-UHFFFAOYSA-N
XLogP2.70
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 106790956
4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 106790941
4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 107404848
2-methoxy-4-(piperidin-1-ylmethyl)benzenecarboximidamide
CID 106790530
2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide
CID 106790715
2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 106790863
2-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzenecarboximidamide
CID 106790543
4-[(4-ethylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 106790895
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]benzenecarbothioamide
CID 107455206
4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzenecarboximidamide
CID 106790876
1-[(3,4-dimethoxyphenyl)methyl]-4-methylpiperidin-4-amine
CID 82122424
4-[(2,4-dimethylpyrrolidin-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 106791012

Frequently Asked Questions

What is the IUPAC name of 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methoxybenzenecarboximidamide?
The IUPAC name of 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methoxybenzenecarboximidamide (CID 107455552) is 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methoxybenzenecarboximidamide.
What is the SMILES notation for 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methoxybenzenecarboximidamide?
The canonical SMILES for 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methoxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(CN2CCSC(C)(C)CC2)cc1OC.
What is the InChIKey of 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methoxybenzenecarboximidamide?
The InChIKey is UKHFFMHGOUEGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-16(2)6-7-19(8-9-21-16)11-12-4-5-13(15(17)18)14(10-12)20-3/h4-5,10H,6-9,11H2,1-3H3,(H3,17,18).
What are the key properties of 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methoxybenzenecarboximidamide?
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methoxybenzenecarboximidamide has a molecular weight of 307.46 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 107455552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).