2-[[2-[(2-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide

C19H19N3OS — CID 82557961

IUPAC2-[[2-[(2-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
SMILESCOc1ccccc1Cc1nccn1Cc1ccccc1C(N)=S
InChIInChI=1S/C19H19N3OS/c1-23-17-9-5-3-6-14(17)12-18-21-10-11-22(18)13-15-7-2-4-8-16(15)19(20)24/h2-11H,12-13H2,1H3,(H2,20,24)
InChIKeyHPVNSOVDRRRLBA-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.16
Rot. Bonds6

About 2-[[2-[(2-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide

2-[[2-[(2-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide (PubChem CID 82557961) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 2-[[2-[(2-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[[2-[(2-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
PubChem CID82557961
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name2-[[2-[(2-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
SMILESCOc1ccccc1Cc1nccn1Cc1ccccc1C(N)=S
InChIInChI=1S/C19H19N3OS/c1-23-17-9-5-3-6-14(17)12-18-21-10-11-22(18)13-15-7-2-4-8-16(15)19(20)24/h2-11H,12-13H2,1H3,(H2,20,24)
InChIKeyHPVNSOVDRRRLBA-UHFFFAOYSA-N
XLogP3.16
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.16
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-[[2-[(4-aminophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558661
[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]methanamine;hydrochloride
CID 162423000
2-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558761
2-[[2-(2-morpholin-4-ylethyl)imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558301
2-[[2-[(4-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzoic acid
CID 82559982
4-fluoro-2-[(2-propylimidazol-1-yl)methyl]benzenecarbothioamide
CID 64765991
methyl 2-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]benzoate
CID 82560948
[1-[(2-chloro-3-methoxyphenyl)methyl]imidazol-2-yl]methanol
CID 166381140
ethane;1-[(2-methoxyphenyl)methyl]-2-methylimidazole
CID 144668203
2-[(2-pyridin-3-ylimidazol-1-yl)methyl]benzenecarbothioamide
CID 82558948
2-[[2-[(1-methylimidazol-2-yl)methyl]imidazol-1-yl]methyl]phenol
CID 82560146
2-[[2-[(2,4-difluorophenyl)methyl]imidazol-1-yl]methyl]benzenecarboximidamide
CID 82558374

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide?
The IUPAC name of 2-[[2-[(2-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide (CID 82557961) is 2-[[2-[(2-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[[2-[(2-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide?
The canonical SMILES for 2-[[2-[(2-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide is COc1ccccc1Cc1nccn1Cc1ccccc1C(N)=S.
What is the InChIKey of 2-[[2-[(2-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide?
The InChIKey is HPVNSOVDRRRLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-23-17-9-5-3-6-14(17)12-18-21-10-11-22(18)13-15-7-2-4-8-16(15)19(20)24/h2-11H,12-13H2,1H3,(H2,20,24).
What are the key properties of 2-[[2-[(2-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide?
2-[[2-[(2-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide has a molecular weight of 337.45 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide is sourced from PubChem (CID 82557961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).