1-(2,4-dimethylphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea

C20H23N3S — CID 43952970

IUPAC1-(2,4-dimethylphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea
SMILESCc1ccc(NC(=S)NCCc2c(C)[nH]c3ccccc23)c(C)c1
InChIInChI=1S/C20H23N3S/c1-13-8-9-18(14(2)12-13)23-20(24)21-11-10-16-15(3)22-19-7-5-4-6-17(16)19/h4-9,12,22H,10-11H2,1-3H3,(H2,21,23,24)
InChIKeyMVENGXLHPLIACA-UHFFFAOYSA-N
MW337.49 g/mol
LogP4.62
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea

1-(2,4-dimethylphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea (PubChem CID 43952970) has the molecular formula C20H23N3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea
PubChem CID43952970
Molecular FormulaC20H23N3S
Molecular Weight337.49 g/mol
Exact Mass337.16
IUPAC Name1-(2,4-dimethylphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea
SMILESCc1ccc(NC(=S)NCCc2c(C)[nH]c3ccccc23)c(C)c1
InChIInChI=1S/C20H23N3S/c1-13-8-9-18(14(2)12-13)23-20(24)21-11-10-16-15(3)22-19-7-5-4-6-17(16)19/h4-9,12,22H,10-11H2,1-3H3,(H2,21,23,24)
InChIKeyMVENGXLHPLIACA-UHFFFAOYSA-N
XLogP4.62
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
CID 2157758
1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea
CID 43952983
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128
1-butyl-3-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]thiourea
CID 43953000
1-(3,5-dimethylphenyl)-3-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea
CID 12005981
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-phenylurea
CID 110775881
1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)thiourea
CID 4189889
1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 16798357
3-(2,5-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
CID 2157756
2-methyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 110789053
1-(2,4-dimethylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea;hydrochloride
CID 163329394
1-(2,4-dimethylphenyl)-3-[(2-methylphenyl)methyl]thiourea
CID 92766117

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea (CID 43952970) is 1-(2,4-dimethylphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea is Cc1ccc(NC(=S)NCCc2c(C)[nH]c3ccccc23)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea?
The InChIKey is MVENGXLHPLIACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3S/c1-13-8-9-18(14(2)12-13)23-20(24)21-11-10-16-15(3)22-19-7-5-4-6-17(16)19/h4-9,12,22H,10-11H2,1-3H3,(H2,21,23,24).
What are the key properties of 1-(2,4-dimethylphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea?
1-(2,4-dimethylphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea has a molecular weight of 337.49 g/mol, XLogP of 4.62, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea is sourced from PubChem (CID 43952970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).