1-[(1-ethylindol-3-yl)methyl]-3-(2-methylphenyl)-1-propan-2-ylthiourea

C22H27N3S — CID 53206865

IUPAC1-[(1-ethylindol-3-yl)methyl]-3-(2-methylphenyl)-1-propan-2-ylthiourea
SMILESCCn1cc(CN(C(=S)Nc2ccccc2C)C(C)C)c2ccccc21
InChIInChI=1S/C22H27N3S/c1-5-24-14-18(19-11-7-9-13-21(19)24)15-25(16(2)3)22(26)23-20-12-8-6-10-17(20)4/h6-14,16H,5,15H2,1-4H3,(H,23,26)
InChIKeyXWLAHFBZJKFUFJ-UHFFFAOYSA-N
MW365.55 g/mol
LogP5.58
Rot. Bonds5

About 1-[(1-ethylindol-3-yl)methyl]-3-(2-methylphenyl)-1-propan-2-ylthiourea

1-[(1-ethylindol-3-yl)methyl]-3-(2-methylphenyl)-1-propan-2-ylthiourea (PubChem CID 53206865) has the molecular formula C22H27N3S and a molecular weight of 365.55 g/mol. Its IUPAC name is 1-[(1-ethylindol-3-yl)methyl]-3-(2-methylphenyl)-1-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(1-ethylindol-3-yl)methyl]-3-(2-methylphenyl)-1-propan-2-ylthiourea
PubChem CID53206865
Molecular FormulaC22H27N3S
Molecular Weight365.55 g/mol
Exact Mass365.19
IUPAC Name1-[(1-ethylindol-3-yl)methyl]-3-(2-methylphenyl)-1-propan-2-ylthiourea
SMILESCCn1cc(CN(C(=S)Nc2ccccc2C)C(C)C)c2ccccc21
InChIInChI=1S/C22H27N3S/c1-5-24-14-18(19-11-7-9-13-21(19)24)15-25(16(2)3)22(26)23-20-12-8-6-10-17(20)4/h6-14,16H,5,15H2,1-4H3,(H,23,26)
InChIKeyXWLAHFBZJKFUFJ-UHFFFAOYSA-N
XLogP5.58
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.55
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-3-(2,5-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
CID 53206895
1-[(2R)-butan-2-yl]-3-(4-chloro-2-methoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
CID 92660914
3-(3-chloro-2-methylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-propan-2-ylthiourea
CID 53206783
1-benzyl-3-(2-methylphenyl)-1-propan-2-ylthiourea
CID 8616181
1-cyclohexyl-3-(2-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
CID 53206863
3-[(2,6-dimethylphenyl)carbamothioyl-[(1-ethylindol-3-yl)methyl]amino]propyl-diethylazanium
CID 4207895
1-benzyl-3-(3,4-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
CID 4523179
3-(2-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylthiourea
CID 17275620
3-[(1-ethylindol-3-yl)methyl-methylamino]-2-methylpropanoic acid
CID 65067537
1-(1-ethylindol-3-yl)propan-2-amine
CID 6484661
1-(2,3-dimethylphenyl)-3-(1-ethylindol-3-yl)urea
CID 40519720
2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 21381010

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylindol-3-yl)methyl]-3-(2-methylphenyl)-1-propan-2-ylthiourea?
The IUPAC name of 1-[(1-ethylindol-3-yl)methyl]-3-(2-methylphenyl)-1-propan-2-ylthiourea (CID 53206865) is 1-[(1-ethylindol-3-yl)methyl]-3-(2-methylphenyl)-1-propan-2-ylthiourea.
What is the SMILES notation for 1-[(1-ethylindol-3-yl)methyl]-3-(2-methylphenyl)-1-propan-2-ylthiourea?
The canonical SMILES for 1-[(1-ethylindol-3-yl)methyl]-3-(2-methylphenyl)-1-propan-2-ylthiourea is CCn1cc(CN(C(=S)Nc2ccccc2C)C(C)C)c2ccccc21.
What is the InChIKey of 1-[(1-ethylindol-3-yl)methyl]-3-(2-methylphenyl)-1-propan-2-ylthiourea?
The InChIKey is XWLAHFBZJKFUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3S/c1-5-24-14-18(19-11-7-9-13-21(19)24)15-25(16(2)3)22(26)23-20-12-8-6-10-17(20)4/h6-14,16H,5,15H2,1-4H3,(H,23,26).
What are the key properties of 1-[(1-ethylindol-3-yl)methyl]-3-(2-methylphenyl)-1-propan-2-ylthiourea?
1-[(1-ethylindol-3-yl)methyl]-3-(2-methylphenyl)-1-propan-2-ylthiourea has a molecular weight of 365.55 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylindol-3-yl)methyl]-3-(2-methylphenyl)-1-propan-2-ylthiourea is sourced from PubChem (CID 53206865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).