1-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-ethylthiourea

C20H21BrN4S — CID 4260907

IUPAC1-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1c(C)n(Cc2ccc(Br)cc2)c2ccccc12
InChIInChI=1S/C20H21BrN4S/c1-3-22-20(26)24-23-12-18-14(2)25(19-7-5-4-6-17(18)19)13-15-8-10-16(21)11-9-15/h4-12H,3,13H2,1-2H3,(H2,22,24,26)
InChIKeyGQTWYYCRABFWPT-UHFFFAOYSA-N
MW429.39 g/mol
LogP4.58
Rot. Bonds5

About 1-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-ethylthiourea

1-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-ethylthiourea (PubChem CID 4260907) has the molecular formula C20H21BrN4S and a molecular weight of 429.39 g/mol. Its IUPAC name is 1-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-ethylthiourea
PubChem CID4260907
Molecular FormulaC20H21BrN4S
Molecular Weight429.39 g/mol
Exact Mass428.07
IUPAC Name1-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1c(C)n(Cc2ccc(Br)cc2)c2ccccc12
InChIInChI=1S/C20H21BrN4S/c1-3-22-20(26)24-23-12-18-14(2)25(19-7-5-4-6-17(18)19)13-15-8-10-16(21)11-9-15/h4-12H,3,13H2,1-2H3,(H2,22,24,26)
InChIKeyGQTWYYCRABFWPT-UHFFFAOYSA-N
XLogP4.58
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-bromobenzamide
CID 3382244
N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126043612
N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126257537
2-bromo-N-[(E)-[1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide
CID 17245541
[(1-ethyl-2-methylindol-3-yl)methylideneamino]thiourea
CID 3642739
N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126022085
1-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-3-phenylthiourea
CID 110508605
N-[(E)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126258425
N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126390122
N-[(E)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 46501991
N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 4615384
N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126366917

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-ethylthiourea (CID 4260907) is 1-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-ethylthiourea is CCNC(=S)NN=Cc1c(C)n(Cc2ccc(Br)cc2)c2ccccc12.
What is the InChIKey of 1-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-ethylthiourea?
The InChIKey is GQTWYYCRABFWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4S/c1-3-22-20(26)24-23-12-18-14(2)25(19-7-5-4-6-17(18)19)13-15-8-10-16(21)11-9-15/h4-12H,3,13H2,1-2H3,(H2,22,24,26).
What are the key properties of 1-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-ethylthiourea?
1-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-ethylthiourea has a molecular weight of 429.39 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 4260907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).