1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea

C16H24N2O4S — CID 90584533

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea
SMILESCOc1ccc(CNC(=O)NCC2(OC)CCSC2)cc1OC
InChIInChI=1S/C16H24N2O4S/c1-20-13-5-4-12(8-14(13)21-2)9-17-15(19)18-10-16(22-3)6-7-23-11-16/h4-5,8H,6-7,9-11H2,1-3H3,(H2,17,18,19)
InChIKeyCRIYWHNBDHIPFR-UHFFFAOYSA-N
MW340.44 g/mol
LogP2.03
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea

1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea (PubChem CID 90584533) has the molecular formula C16H24N2O4S and a molecular weight of 340.44 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea
PubChem CID90584533
Molecular FormulaC16H24N2O4S
Molecular Weight340.44 g/mol
Exact Mass340.15
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea
SMILESCOc1ccc(CNC(=O)NCC2(OC)CCSC2)cc1OC
InChIInChI=1S/C16H24N2O4S/c1-20-13-5-4-12(8-14(13)21-2)9-17-15(19)18-10-16(22-3)6-7-23-11-16/h4-5,8H,6-7,9-11H2,1-3H3,(H2,17,18,19)
InChIKeyCRIYWHNBDHIPFR-UHFFFAOYSA-N
XLogP2.03
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-fluorophenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea
CID 90584515
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(dimethylamino)ethyl]urea
CID 108896807
N-[(3-methoxythiolan-3-yl)methyl]-2-(4-phenylphenyl)acetamide
CID 90584326
1-[(3,4-dimethoxyphenyl)methyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 41182139
1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62097486
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38156799
1-amino-N-[(3,4-dimethoxyphenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119263568
N-[[(3S)-3-methoxythiolan-3-yl]methyl]naphthalene-1-carboxamide
CID 97414613
(3,4-dimethoxyphenyl)methylcarbamothioic S-acid
CID 115169922
3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 66167353
1-(4-ethoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea
CID 90584520

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea (CID 90584533) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea is COc1ccc(CNC(=O)NCC2(OC)CCSC2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea?
The InChIKey is CRIYWHNBDHIPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-20-13-5-4-12(8-14(13)21-2)9-17-15(19)18-10-16(22-3)6-7-23-11-16/h4-5,8H,6-7,9-11H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea?
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea has a molecular weight of 340.44 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea is sourced from PubChem (CID 90584533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).