[[3-(4-cyanobutoxy)-4-methoxyphenyl]methylideneamino]thiourea

C14H18N4O2S — CID 168535646

IUPAC[[3-(4-cyanobutoxy)-4-methoxyphenyl]methylideneamino]thiourea
SMILESCOc1ccc(C=NNC(N)=S)cc1OCCCCC#N
InChIInChI=1S/C14H18N4O2S/c1-19-12-6-5-11(10-17-18-14(16)21)9-13(12)20-8-4-2-3-7-15/h5-6,9-10H,2-4,8H2,1H3,(H3,16,18,21)
InChIKeyUAEOXHDRSZAYJP-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.93
Rot. Bonds8

About [[3-(4-cyanobutoxy)-4-methoxyphenyl]methylideneamino]thiourea

[[3-(4-cyanobutoxy)-4-methoxyphenyl]methylideneamino]thiourea (PubChem CID 168535646) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is [[3-(4-cyanobutoxy)-4-methoxyphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[3-(4-cyanobutoxy)-4-methoxyphenyl]methylideneamino]thiourea
PubChem CID168535646
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name[[3-(4-cyanobutoxy)-4-methoxyphenyl]methylideneamino]thiourea
SMILESCOc1ccc(C=NNC(N)=S)cc1OCCCCC#N
InChIInChI=1S/C14H18N4O2S/c1-19-12-6-5-11(10-17-18-14(16)21)9-13(12)20-8-4-2-3-7-15/h5-6,9-10H,2-4,8H2,1H3,(H3,16,18,21)
InChIKeyUAEOXHDRSZAYJP-UHFFFAOYSA-N
XLogP1.93
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.93
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'}

Analyze [[3-(4-cyanobutoxy)-4-methoxyphenyl]methylideneamino]thiourea with MolForge

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Related Compounds

[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]thiourea
CID 168536139
[[5-bromo-2-(5-cyanopentoxy)phenyl]methylideneamino]thiourea
CID 168535628
[(4-methyl-3-pentoxyphenyl)methylideneamino]thiourea
CID 168534692
4-[2-methoxy-5-[(phenylhydrazinylidene)methyl]phenoxy]butanenitrile
CID 169383000
[[3-(3-cyanopropoxy)phenyl]methylideneamino]thiourea
CID 168535642
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 57363037
[[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylideneamino]thiourea
CID 168535651
[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea
CID 900230
[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea
CID 168535028
[(3-chloro-4-pentoxyphenyl)methylideneamino]thiourea
CID 168534419

Frequently Asked Questions

What is the IUPAC name of [[3-(4-cyanobutoxy)-4-methoxyphenyl]methylideneamino]thiourea?
The IUPAC name of [[3-(4-cyanobutoxy)-4-methoxyphenyl]methylideneamino]thiourea (CID 168535646) is [[3-(4-cyanobutoxy)-4-methoxyphenyl]methylideneamino]thiourea.
What is the SMILES notation for [[3-(4-cyanobutoxy)-4-methoxyphenyl]methylideneamino]thiourea?
The canonical SMILES for [[3-(4-cyanobutoxy)-4-methoxyphenyl]methylideneamino]thiourea is COc1ccc(C=NNC(N)=S)cc1OCCCCC#N.
What is the InChIKey of [[3-(4-cyanobutoxy)-4-methoxyphenyl]methylideneamino]thiourea?
The InChIKey is UAEOXHDRSZAYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-19-12-6-5-11(10-17-18-14(16)21)9-13(12)20-8-4-2-3-7-15/h5-6,9-10H,2-4,8H2,1H3,(H3,16,18,21).
What are the key properties of [[3-(4-cyanobutoxy)-4-methoxyphenyl]methylideneamino]thiourea?
[[3-(4-cyanobutoxy)-4-methoxyphenyl]methylideneamino]thiourea has a molecular weight of 306.39 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(4-cyanobutoxy)-4-methoxyphenyl]methylideneamino]thiourea is sourced from PubChem (CID 168535646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).