[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea

C24H30N4O2S — CID 4218719

IUPAC[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
SMILESCCCCCCOc1ccc(OCCn2cc(C=NNC(N)=S)c3ccccc32)cc1
InChIInChI=1S/C24H30N4O2S/c1-2-3-4-7-15-29-20-10-12-21(13-11-20)30-16-14-28-18-19(17-26-27-24(25)31)22-8-5-6-9-23(22)28/h5-6,8-13,17-18H,2-4,7,14-16H2,1H3,(H3,25,27,31)
InChIKeyDOJDDVHDXVTLBV-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.85
Rot. Bonds12

About [[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea

[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea (PubChem CID 4218719) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is [[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
PubChem CID4218719
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
SMILESCCCCCCOc1ccc(OCCn2cc(C=NNC(N)=S)c3ccccc32)cc1
InChIInChI=1S/C24H30N4O2S/c1-2-3-4-7-15-29-20-10-12-21(13-11-20)30-16-14-28-18-19(17-26-27-24(25)31)22-8-5-6-9-23(22)28/h5-6,8-13,17-18H,2-4,7,14-16H2,1H3,(H3,25,27,31)
InChIKeyDOJDDVHDXVTLBV-UHFFFAOYSA-N
XLogP4.85
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]acetamide
CID 3815761
[[1-[2-(2-butan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
CID 3819498
[(4-dodecoxyphenyl)methylideneamino]thiourea
CID 75149769
1-(4-methylphenyl)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]thiourea
CID 3946085
ethyl N-[(E)-[1-[2-(3,5-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate
CID 6883719
N-[(1-benzylindol-3-yl)methylideneamino]-4-butoxybenzamide
CID 3483141
methyl N-[(E)-[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate
CID 6883749
[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]thiourea
CID 21214503
1-benzyl-3-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
CID 5019374
N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]-4-propoxybenzamide
CID 92658957
N-[(Z)-(1-butylindol-3-yl)methylideneamino]-2-hydroxy-2-methylpropanamide
CID 39818836
N-[(Z)-(1-methylindol-3-yl)methylideneamino]-4-propoxybenzamide
CID 92658950

Frequently Asked Questions

What is the IUPAC name of [[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea?
The IUPAC name of [[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea (CID 4218719) is [[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea.
What is the SMILES notation for [[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea?
The canonical SMILES for [[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea is CCCCCCOc1ccc(OCCn2cc(C=NNC(N)=S)c3ccccc32)cc1.
What is the InChIKey of [[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea?
The InChIKey is DOJDDVHDXVTLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-2-3-4-7-15-29-20-10-12-21(13-11-20)30-16-14-28-18-19(17-26-27-24(25)31)22-8-5-6-9-23(22)28/h5-6,8-13,17-18H,2-4,7,14-16H2,1H3,(H3,25,27,31).
What are the key properties of [[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea?
[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea has a molecular weight of 438.60 g/mol, XLogP of 4.85, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea is sourced from PubChem (CID 4218719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).