1-benzyl-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea

C18H22N2O3S — CID 9284089

IUPAC1-benzyl-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)NCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C18H22N2O3S/c1-21-15-9-14(10-16(22-2)17(15)23-3)12-20-18(24)19-11-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3,(H2,19,20,24)
InChIKeyWVSYYBCCONGMAH-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.88
Rot. Bonds7

About 1-benzyl-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea

1-benzyl-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea (PubChem CID 9284089) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-benzyl-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
PubChem CID9284089
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name1-benzyl-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)NCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C18H22N2O3S/c1-21-15-9-14(10-16(22-2)17(15)23-3)12-20-18(24)19-11-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3,(H2,19,20,24)
InChIKeyWVSYYBCCONGMAH-UHFFFAOYSA-N
XLogP2.88
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 8669526
1-(2,6-difluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 100683284
1-(3-chloro-2-methylphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 3416363
(2S)-2-amino-3-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119272311
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013279
1-benzyl-3-[1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 4595010
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 42625366
1-benzyl-3-(3-benzyl-4-methoxyphenyl)thiourea
CID 154799805
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
1-[(4-methoxyphenyl)methyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077065
2-amino-2-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide;hydrochloride
CID 119272323
1-benzyl-3-[1-(2,5-dimethoxyphenyl)ethylideneamino]thiourea
CID 4066207

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-benzyl-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea (CID 9284089) is 1-benzyl-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-benzyl-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea is COc1cc(CNC(=S)NCc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 1-benzyl-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The InChIKey is WVSYYBCCONGMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-21-15-9-14(10-16(22-2)17(15)23-3)12-20-18(24)19-11-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3,(H2,19,20,24).
What are the key properties of 1-benzyl-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
1-benzyl-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea has a molecular weight of 346.45 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 9284089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).