1-benzyl-3-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea

C26H26N4OS — CID 5019374

IUPAC1-benzyl-3-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
SMILESCc1cccc(OCCn2cc(C=NNC(=S)NCc3ccccc3)c3ccccc32)c1
InChIInChI=1S/C26H26N4OS/c1-20-8-7-11-23(16-20)31-15-14-30-19-22(24-12-5-6-13-25(24)30)18-28-29-26(32)27-17-21-9-3-2-4-10-21/h2-13,16,18-19H,14-15,17H2,1H3,(H2,27,29,32)
InChIKeyVOEQSOJKNXJFMI-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.03
Rot. Bonds8

About 1-benzyl-3-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea

1-benzyl-3-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea (PubChem CID 5019374) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is 1-benzyl-3-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
PubChem CID5019374
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC Name1-benzyl-3-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
SMILESCc1cccc(OCCn2cc(C=NNC(=S)NCc3ccccc3)c3ccccc32)c1
InChIInChI=1S/C26H26N4OS/c1-20-8-7-11-23(16-20)31-15-14-30-19-22(24-12-5-6-13-25(24)30)18-28-29-26(32)27-17-21-9-3-2-4-10-21/h2-13,16,18-19H,14-15,17H2,1H3,(H2,27,29,32)
InChIKeyVOEQSOJKNXJFMI-UHFFFAOYSA-N
XLogP5.03
TPSA50.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-benzyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
CID 3907140
1-(4-methylphenyl)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]thiourea
CID 3946085
N-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 3871754
ethyl N-[(E)-[1-[2-(3,5-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate
CID 6883719
1-benzyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea
CID 112538696
methyl N-[(E)-[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate
CID 6883749
[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
CID 4218719
1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 1348293
1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea
CID 3394811
N-[(E)-[1-(2-phenoxyethyl)indol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 126225126
1-[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]ethanone
CID 117098447
1-benzyl-3-[(3-phenoxyphenyl)methylideneamino]thiourea
CID 2402408

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea (CID 5019374) is 1-benzyl-3-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea is Cc1cccc(OCCn2cc(C=NNC(=S)NCc3ccccc3)c3ccccc32)c1.
What is the InChIKey of 1-benzyl-3-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea?
The InChIKey is VOEQSOJKNXJFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-20-8-7-11-23(16-20)31-15-14-30-19-22(24-12-5-6-13-25(24)30)18-28-29-26(32)27-17-21-9-3-2-4-10-21/h2-13,16,18-19H,14-15,17H2,1H3,(H2,27,29,32).
What are the key properties of 1-benzyl-3-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea?
1-benzyl-3-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea has a molecular weight of 442.59 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea is sourced from PubChem (CID 5019374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).