1-benzyl-3-(3,4-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea

C27H29N3S — CID 4523179

IUPAC1-benzyl-3-(3,4-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
SMILESCCn1cc(CN(Cc2ccccc2)C(=S)Nc2ccc(C)c(C)c2)c2ccccc21
InChIInChI=1S/C27H29N3S/c1-4-29-18-23(25-12-8-9-13-26(25)29)19-30(17-22-10-6-5-7-11-22)27(31)28-24-15-14-20(2)21(3)16-24/h5-16,18H,4,17,19H2,1-3H3,(H,28,31)
InChIKeyLTRPHETWOHXGDS-UHFFFAOYSA-N
MW427.62 g/mol
LogP6.68
Rot. Bonds6

About 1-benzyl-3-(3,4-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea

1-benzyl-3-(3,4-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea (PubChem CID 4523179) has the molecular formula C27H29N3S and a molecular weight of 427.62 g/mol. Its IUPAC name is 1-benzyl-3-(3,4-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-(3,4-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
PubChem CID4523179
Molecular FormulaC27H29N3S
Molecular Weight427.62 g/mol
Exact Mass427.21
IUPAC Name1-benzyl-3-(3,4-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
SMILESCCn1cc(CN(Cc2ccccc2)C(=S)Nc2ccc(C)c(C)c2)c2ccccc21
InChIInChI=1S/C27H29N3S/c1-4-29-18-23(25-12-8-9-13-26(25)29)19-30(17-22-10-6-5-7-11-22)27(31)28-24-15-14-20(2)21(3)16-24/h5-16,18H,4,17,19H2,1-3H3,(H,28,31)
InChIKeyLTRPHETWOHXGDS-UHFFFAOYSA-N
XLogP6.68
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.62
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3,4-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea?
The IUPAC name of 1-benzyl-3-(3,4-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea (CID 4523179) is 1-benzyl-3-(3,4-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-benzyl-3-(3,4-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea?
The canonical SMILES for 1-benzyl-3-(3,4-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea is CCn1cc(CN(Cc2ccccc2)C(=S)Nc2ccc(C)c(C)c2)c2ccccc21.
What is the InChIKey of 1-benzyl-3-(3,4-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea?
The InChIKey is LTRPHETWOHXGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3S/c1-4-29-18-23(25-12-8-9-13-26(25)29)19-30(17-22-10-6-5-7-11-22)27(31)28-24-15-14-20(2)21(3)16-24/h5-16,18H,4,17,19H2,1-3H3,(H,28,31).
What are the key properties of 1-benzyl-3-(3,4-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea?
1-benzyl-3-(3,4-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea has a molecular weight of 427.62 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3,4-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea is sourced from PubChem (CID 4523179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).