[[1-[2-(2-butan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea

C22H26N4OS — CID 3819498

IUPAC[[1-[2-(2-butan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
SMILESCCC(C)c1ccccc1OCCn1cc(C=NNC(N)=S)c2ccccc21
InChIInChI=1S/C22H26N4OS/c1-3-16(2)18-8-5-7-11-21(18)27-13-12-26-15-17(14-24-25-22(23)28)19-9-4-6-10-20(19)26/h4-11,14-16H,3,12-13H2,1-2H3,(H3,23,25,28)
InChIKeyKQKVUXQWQTYIPS-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.40
Rot. Bonds8

About [[1-[2-(2-butan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea

[[1-[2-(2-butan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea (PubChem CID 3819498) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is [[1-[2-(2-butan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[1-[2-(2-butan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
PubChem CID3819498
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name[[1-[2-(2-butan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
SMILESCCC(C)c1ccccc1OCCn1cc(C=NNC(N)=S)c2ccccc21
InChIInChI=1S/C22H26N4OS/c1-3-16(2)18-8-5-7-11-21(18)27-13-12-26-15-17(14-24-25-22(23)28)19-9-4-6-10-20(19)26/h4-11,14-16H,3,12-13H2,1-2H3,(H3,23,25,28)
InChIKeyKQKVUXQWQTYIPS-UHFFFAOYSA-N
XLogP4.40
TPSA64.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.40
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-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
CID 4218719
1-benzyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
CID 3907140
[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]thiourea
CID 21214503
[(Z)-(1-ethylindol-3-yl)methylideneamino]urea
CID 71670103
ethyl N-[(E)-[1-[2-(3,5-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate
CID 6883719
5-[[1-[2-(2-butan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 3786422
[(1-acetylindol-3-yl)methylideneamino]thiourea
CID 3429899
1-benzyl-3-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
CID 5019374
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-(2-methoxyanilino)propanamide
CID 71947279
N-[[2-[3-(2-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 4004160
1-(4-methylphenyl)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]thiourea
CID 3946085
methyl N-[(E)-[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate
CID 6883749

Frequently Asked Questions

What is the IUPAC name of [[1-[2-(2-butan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea?
The IUPAC name of [[1-[2-(2-butan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea (CID 3819498) is [[1-[2-(2-butan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea.
What is the SMILES notation for [[1-[2-(2-butan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea?
The canonical SMILES for [[1-[2-(2-butan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea is CCC(C)c1ccccc1OCCn1cc(C=NNC(N)=S)c2ccccc21.
What is the InChIKey of [[1-[2-(2-butan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea?
The InChIKey is KQKVUXQWQTYIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-3-16(2)18-8-5-7-11-21(18)27-13-12-26-15-17(14-24-25-22(23)28)19-9-4-6-10-20(19)26/h4-11,14-16H,3,12-13H2,1-2H3,(H3,23,25,28).
What are the key properties of [[1-[2-(2-butan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea?
[[1-[2-(2-butan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea has a molecular weight of 394.54 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[2-(2-butan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea is sourced from PubChem (CID 3819498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).