1-benzyl-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea

C20H20N2OS2 — CID 4283303

IUPAC1-benzyl-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C20H20N2OS2/c1-23-19-12-6-5-11-18(19)21-20(24)22(15-17-10-7-13-25-17)14-16-8-3-2-4-9-16/h2-13H,14-15H2,1H3,(H,21,24)
InChIKeyCIBYEKLWJOVXTA-UHFFFAOYSA-N
MW368.53 g/mol
LogP5.16
Rot. Bonds6

About 1-benzyl-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea

1-benzyl-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 4283303) has the molecular formula C20H20N2OS2 and a molecular weight of 368.53 g/mol. Its IUPAC name is 1-benzyl-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID4283303
Molecular FormulaC20H20N2OS2
Molecular Weight368.53 g/mol
Exact Mass368.10
IUPAC Name1-benzyl-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C20H20N2OS2/c1-23-19-12-6-5-11-18(19)21-20(24)22(15-17-10-7-13-25-17)14-16-8-3-2-4-9-16/h2-13H,14-15H2,1H3,(H,21,24)
InChIKeyCIBYEKLWJOVXTA-UHFFFAOYSA-N
XLogP5.16
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.53
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-3-(2-methoxyphenyl)thiourea
CID 797063
1-(2-methoxyphenyl)-5-phenyl-1H-imidazole-2-thiol
CID 4962043
1-(2-Methoxy-phenyl)-4-p-tolyl-1,3-dihydro-imidazole-2-thione
CID 825435
1-(2-methoxyphenyl)-4-phenyl-1,3-dihydro-2H-imidazole-2-thione
CID 866327
N-(2-methoxy-5-methylphenyl)-N'-[2-(methylthio)phenyl]thiourea
CID 971461
N-cyclopentyl-N'-(2-methoxyphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4349000
N-[2-(dimethylamino)ethyl]-N'-(4-methoxyphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4598535
1-(4-Methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 738881
1-(2-Methoxyphenyl)-3-[2-[(4-methylphenyl)thio]ethyl]thiourea
CID 2015219
1-(2-Methoxyphenyl)-4-(3-thiophenylmethyl)piperazine
CID 765057
1-(2-Methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 805809
1-(2-Methoxyphenyl)-3-(2-phenylethyl)thiourea
CID 886110

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-benzyl-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea (CID 4283303) is 1-benzyl-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-benzyl-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea is COc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cccs1.
What is the InChIKey of 1-benzyl-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is CIBYEKLWJOVXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS2/c1-23-19-12-6-5-11-18(19)21-20(24)22(15-17-10-7-13-25-17)14-16-8-3-2-4-9-16/h2-13H,14-15H2,1H3,(H,21,24).
What are the key properties of 1-benzyl-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
1-benzyl-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 368.53 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 4283303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).