1-butan-2-yl-3-(2,5-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea

C24H31N3S — CID 53206895

IUPAC1-butan-2-yl-3-(2,5-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
SMILESCCC(C)N(Cc1cn(CC)c2ccccc12)C(=S)Nc1cc(C)ccc1C
InChIInChI=1S/C24H31N3S/c1-6-19(5)27(24(28)25-22-14-17(3)12-13-18(22)4)16-20-15-26(7-2)23-11-9-8-10-21(20)23/h8-15,19H,6-7,16H2,1-5H3,(H,25,28)
InChIKeyJEFFSOCHMZSSMV-UHFFFAOYSA-N
MW393.60 g/mol
LogP6.28
Rot. Bonds6

About 1-butan-2-yl-3-(2,5-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea

1-butan-2-yl-3-(2,5-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea (PubChem CID 53206895) has the molecular formula C24H31N3S and a molecular weight of 393.60 g/mol. Its IUPAC name is 1-butan-2-yl-3-(2,5-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-(2,5-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
PubChem CID53206895
Molecular FormulaC24H31N3S
Molecular Weight393.60 g/mol
Exact Mass393.22
IUPAC Name1-butan-2-yl-3-(2,5-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
SMILESCCC(C)N(Cc1cn(CC)c2ccccc12)C(=S)Nc1cc(C)ccc1C
InChIInChI=1S/C24H31N3S/c1-6-19(5)27(24(28)25-22-14-17(3)12-13-18(22)4)16-20-15-26(7-2)23-11-9-8-10-21(20)23/h8-15,19H,6-7,16H2,1-5H3,(H,25,28)
InChIKeyJEFFSOCHMZSSMV-UHFFFAOYSA-N
XLogP6.28
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.60
LogP ≤ 56.28
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-[(1-ethylindol-3-yl)methyl]-3-(2-methylphenyl)-1-propan-2-ylthiourea
CID 53206865
1-[(2R)-butan-2-yl]-3-(4-chloro-2-methoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
CID 92660914
1-benzyl-3-(3,4-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
CID 4523179
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethylindole-3-carboxylate
CID 24520196
3-[(2,6-dimethylphenyl)carbamothioyl-[(1-ethylindol-3-yl)methyl]amino]propyl-diethylazanium
CID 4207895
3-(3-chloro-2-methylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-propan-2-ylthiourea
CID 53206783
N-(2,5-dimethylphenyl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide
CID 5065229
1-cyclohexyl-3-(2-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
CID 53206863
N-(2,5-dimethylphenyl)-2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21380970
3-(2,5-dimethylphenyl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]-1-propan-2-ylurea
CID 50749328
N-(2,5-dimethylphenyl)-2-[3-(2,2-dimethylpropanoyl)indol-1-yl]acetamide
CID 3525622
3-[(1-ethylindol-3-yl)methyl-methylamino]-2-methylpropanoic acid
CID 65067537

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(2,5-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea?
The IUPAC name of 1-butan-2-yl-3-(2,5-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea (CID 53206895) is 1-butan-2-yl-3-(2,5-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-butan-2-yl-3-(2,5-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea?
The canonical SMILES for 1-butan-2-yl-3-(2,5-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea is CCC(C)N(Cc1cn(CC)c2ccccc12)C(=S)Nc1cc(C)ccc1C.
What is the InChIKey of 1-butan-2-yl-3-(2,5-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea?
The InChIKey is JEFFSOCHMZSSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3S/c1-6-19(5)27(24(28)25-22-14-17(3)12-13-18(22)4)16-20-15-26(7-2)23-11-9-8-10-21(20)23/h8-15,19H,6-7,16H2,1-5H3,(H,25,28).
What are the key properties of 1-butan-2-yl-3-(2,5-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea?
1-butan-2-yl-3-(2,5-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea has a molecular weight of 393.60 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(2,5-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea is sourced from PubChem (CID 53206895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).