2-[[2-(2-morpholin-4-ylethyl)imidazol-1-yl]methyl]benzenecarbothioamide

C17H22N4OS — CID 82558301

IUPAC2-[[2-(2-morpholin-4-ylethyl)imidazol-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1ccccc1Cn1ccnc1CCN1CCOCC1
InChIInChI=1S/C17H22N4OS/c18-17(23)15-4-2-1-3-14(15)13-21-8-6-19-16(21)5-7-20-9-11-22-12-10-20/h1-4,6,8H,5,7,9-13H2,(H2,18,23)
InChIKeyFSYWPIPBWMYLLD-UHFFFAOYSA-N
MW330.46 g/mol
LogP1.44
Rot. Bonds6

About 2-[[2-(2-morpholin-4-ylethyl)imidazol-1-yl]methyl]benzenecarbothioamide

2-[[2-(2-morpholin-4-ylethyl)imidazol-1-yl]methyl]benzenecarbothioamide (PubChem CID 82558301) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 2-[[2-(2-morpholin-4-ylethyl)imidazol-1-yl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[[2-(2-morpholin-4-ylethyl)imidazol-1-yl]methyl]benzenecarbothioamide
PubChem CID82558301
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name2-[[2-(2-morpholin-4-ylethyl)imidazol-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1ccccc1Cn1ccnc1CCN1CCOCC1
InChIInChI=1S/C17H22N4OS/c18-17(23)15-4-2-1-3-14(15)13-21-8-6-19-16(21)5-7-20-9-11-22-12-10-20/h1-4,6,8H,5,7,9-13H2,(H2,18,23)
InChIKeyFSYWPIPBWMYLLD-UHFFFAOYSA-N
XLogP1.44
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(2-morpholin-4-ylethyl)imidazol-1-yl]methyl]benzoate
CID 82561053
2-[[2-[(2-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82557961
2-[[2-[(4-aminophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558661
4-[2-(2-morpholin-4-ylethyl)imidazol-1-yl]butan-1-amine
CID 82558293
2-[2-(2-morpholin-4-ylethyl)imidazol-1-yl]acetic acid
CID 82560173
2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 39160418
N-[[1-[(2-methylphenyl)methyl]imidazol-2-yl]methyl]-N-(2-morpholin-4-ylethyl)cyclopropanecarboxamide
CID 42819430
2-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558761
2-[(2-pyridin-3-ylimidazol-1-yl)methyl]benzenecarbothioamide
CID 82558948
2-[(4-propylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 24689710
N-[[1-[(2-methylphenyl)methyl]imidazol-2-yl]methyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide
CID 42819426
4-fluoro-2-[(2-propylimidazol-1-yl)methyl]benzenecarbothioamide
CID 64765991

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-morpholin-4-ylethyl)imidazol-1-yl]methyl]benzenecarbothioamide?
The IUPAC name of 2-[[2-(2-morpholin-4-ylethyl)imidazol-1-yl]methyl]benzenecarbothioamide (CID 82558301) is 2-[[2-(2-morpholin-4-ylethyl)imidazol-1-yl]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[[2-(2-morpholin-4-ylethyl)imidazol-1-yl]methyl]benzenecarbothioamide?
The canonical SMILES for 2-[[2-(2-morpholin-4-ylethyl)imidazol-1-yl]methyl]benzenecarbothioamide is NC(=S)c1ccccc1Cn1ccnc1CCN1CCOCC1.
What is the InChIKey of 2-[[2-(2-morpholin-4-ylethyl)imidazol-1-yl]methyl]benzenecarbothioamide?
The InChIKey is FSYWPIPBWMYLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c18-17(23)15-4-2-1-3-14(15)13-21-8-6-19-16(21)5-7-20-9-11-22-12-10-20/h1-4,6,8H,5,7,9-13H2,(H2,18,23).
What are the key properties of 2-[[2-(2-morpholin-4-ylethyl)imidazol-1-yl]methyl]benzenecarbothioamide?
2-[[2-(2-morpholin-4-ylethyl)imidazol-1-yl]methyl]benzenecarbothioamide has a molecular weight of 330.46 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-morpholin-4-ylethyl)imidazol-1-yl]methyl]benzenecarbothioamide is sourced from PubChem (CID 82558301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).