[[5-bromo-2-(5-cyanopentoxy)phenyl]methylideneamino]thiourea

C14H17BrN4OS — CID 168535628

IUPAC[[5-bromo-2-(5-cyanopentoxy)phenyl]methylideneamino]thiourea
SMILESN#CCCCCCOc1ccc(Br)cc1C=NNC(N)=S
InChIInChI=1S/C14H17BrN4OS/c15-12-5-6-13(20-8-4-2-1-3-7-16)11(9-12)10-18-19-14(17)21/h5-6,9-10H,1-4,8H2,(H3,17,19,21)
InChIKeyPTVDZBGNZVUGTA-UHFFFAOYSA-N
MW369.29 g/mol
LogP3.08
Rot. Bonds8

About [[5-bromo-2-(5-cyanopentoxy)phenyl]methylideneamino]thiourea

[[5-bromo-2-(5-cyanopentoxy)phenyl]methylideneamino]thiourea (PubChem CID 168535628) has the molecular formula C14H17BrN4OS and a molecular weight of 369.29 g/mol. Its IUPAC name is [[5-bromo-2-(5-cyanopentoxy)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[5-bromo-2-(5-cyanopentoxy)phenyl]methylideneamino]thiourea
PubChem CID168535628
Molecular FormulaC14H17BrN4OS
Molecular Weight369.29 g/mol
Exact Mass368.03
IUPAC Name[[5-bromo-2-(5-cyanopentoxy)phenyl]methylideneamino]thiourea
SMILESN#CCCCCCOc1ccc(Br)cc1C=NNC(N)=S
InChIInChI=1S/C14H17BrN4OS/c15-12-5-6-13(20-8-4-2-1-3-7-16)11(9-12)10-18-19-14(17)21/h5-6,9-10H,1-4,8H2,(H3,17,19,21)
InChIKeyPTVDZBGNZVUGTA-UHFFFAOYSA-N
XLogP3.08
TPSA83.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [[5-bromo-2-(5-cyanopentoxy)phenyl]methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[3-(4-cyanobutoxy)-4-methoxyphenyl]methylideneamino]thiourea
CID 168535646
2-[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
CID 57368044
2-[[5-bromo-2-(3-cyanopropoxy)phenyl]methylideneamino]guanidine
CID 168592171
6-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]hexanenitrile
CID 168627423
[(5-bromo-2-hexoxyphenyl)methylideneamino]urea
CID 168531991
[(5-bromo-2-butoxyphenyl)methylideneamino]urea
CID 57360203
6-(5-bromo-2-methoxyphenoxy)hexanenitrile
CID 91655464
(E)-3-[5-bromo-2-(4-cyanobutoxy)phenyl]prop-2-enoic acid
CID 109374510
[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate
CID 1001880
[[3-(3-cyanopropoxy)phenyl]methylideneamino]thiourea
CID 168535642
2-[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 5454865
[[2-(cyanomethoxy)phenyl]methylideneamino]thiourea
CID 57364675

Frequently Asked Questions

What is the IUPAC name of [[5-bromo-2-(5-cyanopentoxy)phenyl]methylideneamino]thiourea?
The IUPAC name of [[5-bromo-2-(5-cyanopentoxy)phenyl]methylideneamino]thiourea (CID 168535628) is [[5-bromo-2-(5-cyanopentoxy)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[5-bromo-2-(5-cyanopentoxy)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[5-bromo-2-(5-cyanopentoxy)phenyl]methylideneamino]thiourea is N#CCCCCCOc1ccc(Br)cc1C=NNC(N)=S.
What is the InChIKey of [[5-bromo-2-(5-cyanopentoxy)phenyl]methylideneamino]thiourea?
The InChIKey is PTVDZBGNZVUGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4OS/c15-12-5-6-13(20-8-4-2-1-3-7-16)11(9-12)10-18-19-14(17)21/h5-6,9-10H,1-4,8H2,(H3,17,19,21).
What are the key properties of [[5-bromo-2-(5-cyanopentoxy)phenyl]methylideneamino]thiourea?
[[5-bromo-2-(5-cyanopentoxy)phenyl]methylideneamino]thiourea has a molecular weight of 369.29 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-bromo-2-(5-cyanopentoxy)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168535628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).