1-(3-chloro-2-methylphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea

C18H21ClN2O3S — CID 3416363

IUPAC1-(3-chloro-2-methylphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)Nc2cccc(Cl)c2C)cc(OC)c1OC
InChIInChI=1S/C18H21ClN2O3S/c1-11-13(19)6-5-7-14(11)21-18(25)20-10-12-8-15(22-2)17(24-4)16(9-12)23-3/h5-9H,10H2,1-4H3,(H2,20,21,25)
InChIKeyIIMQJJOJJOEILH-UHFFFAOYSA-N
MW380.90 g/mol
LogP4.16
Rot. Bonds6

About 1-(3-chloro-2-methylphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea

1-(3-chloro-2-methylphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea (PubChem CID 3416363) has the molecular formula C18H21ClN2O3S and a molecular weight of 380.90 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
PubChem CID3416363
Molecular FormulaC18H21ClN2O3S
Molecular Weight380.90 g/mol
Exact Mass380.10
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)Nc2cccc(Cl)c2C)cc(OC)c1OC
InChIInChI=1S/C18H21ClN2O3S/c1-11-13(19)6-5-7-14(11)21-18(25)20-10-12-8-15(22-2)17(24-4)16(9-12)23-3/h5-9H,10H2,1-4H3,(H2,20,21,25)
InChIKeyIIMQJJOJJOEILH-UHFFFAOYSA-N
XLogP4.16
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 54.16
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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea (CID 3416363) is 1-(3-chloro-2-methylphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea is COc1cc(CNC(=S)Nc2cccc(Cl)c2C)cc(OC)c1OC.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The InChIKey is IIMQJJOJJOEILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3S/c1-11-13(19)6-5-7-14(11)21-18(25)20-10-12-8-15(22-2)17(24-4)16(9-12)23-3/h5-9H,10H2,1-4H3,(H2,20,21,25).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
1-(3-chloro-2-methylphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea has a molecular weight of 380.90 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 3416363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).