[(3-chloro-4-pentoxyphenyl)methylideneamino]thiourea

C13H18ClN3OS — CID 168534419

IUPAC[(3-chloro-4-pentoxyphenyl)methylideneamino]thiourea
SMILESCCCCCOc1ccc(C=NNC(N)=S)cc1Cl
InChIInChI=1S/C13H18ClN3OS/c1-2-3-4-7-18-12-6-5-10(8-11(12)14)9-16-17-13(15)19/h5-6,8-9H,2-4,7H2,1H3,(H3,15,17,19)
InChIKeyAYNOXJJJJQZPEG-UHFFFAOYSA-N
MW299.83 g/mol
LogP3.08
Rot. Bonds7

About [(3-chloro-4-pentoxyphenyl)methylideneamino]thiourea

[(3-chloro-4-pentoxyphenyl)methylideneamino]thiourea (PubChem CID 168534419) has the molecular formula C13H18ClN3OS and a molecular weight of 299.83 g/mol. Its IUPAC name is [(3-chloro-4-pentoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(3-chloro-4-pentoxyphenyl)methylideneamino]thiourea
PubChem CID168534419
Molecular FormulaC13H18ClN3OS
Molecular Weight299.83 g/mol
Exact Mass299.09
IUPAC Name[(3-chloro-4-pentoxyphenyl)methylideneamino]thiourea
SMILESCCCCCOc1ccc(C=NNC(N)=S)cc1Cl
InChIInChI=1S/C13H18ClN3OS/c1-2-3-4-7-18-12-6-5-10(8-11(12)14)9-16-17-13(15)19/h5-6,8-9H,2-4,7H2,1H3,(H3,15,17,19)
InChIKeyAYNOXJJJJQZPEG-UHFFFAOYSA-N
XLogP3.08
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.83
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[(E)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea
CID 110508681
[(4-methyl-3-pentoxyphenyl)methylideneamino]thiourea
CID 168534692
[(4-butoxy-3-methylphenyl)methylideneamino]thiourea
CID 168534425
[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]urea
CID 110540127
[(4-dodecoxyphenyl)methylideneamino]thiourea
CID 75149769
3-amino-N-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]benzamide
CID 110512173
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
[(4-fluoro-3-propoxyphenyl)methylideneamino]thiourea
CID 168534432
N-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 110515391
3-chloro-N-[(E)-(3-chloro-4-nonoxyphenyl)methylideneamino]-4-methoxyaniline
CID 110505261
1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508570
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]pentanamide
CID 110506895

Frequently Asked Questions

What is the IUPAC name of [(3-chloro-4-pentoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(3-chloro-4-pentoxyphenyl)methylideneamino]thiourea (CID 168534419) is [(3-chloro-4-pentoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(3-chloro-4-pentoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(3-chloro-4-pentoxyphenyl)methylideneamino]thiourea is CCCCCOc1ccc(C=NNC(N)=S)cc1Cl.
What is the InChIKey of [(3-chloro-4-pentoxyphenyl)methylideneamino]thiourea?
The InChIKey is AYNOXJJJJQZPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3OS/c1-2-3-4-7-18-12-6-5-10(8-11(12)14)9-16-17-13(15)19/h5-6,8-9H,2-4,7H2,1H3,(H3,15,17,19).
What are the key properties of [(3-chloro-4-pentoxyphenyl)methylideneamino]thiourea?
[(3-chloro-4-pentoxyphenyl)methylideneamino]thiourea has a molecular weight of 299.83 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-chloro-4-pentoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168534419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).