[(4-butoxy-3-methylphenyl)methylideneamino]thiourea

C13H19N3OS — CID 168534425

IUPAC[(4-butoxy-3-methylphenyl)methylideneamino]thiourea
SMILESCCCCOc1ccc(C=NNC(N)=S)cc1C
InChIInChI=1S/C13H19N3OS/c1-3-4-7-17-12-6-5-11(8-10(12)2)9-15-16-13(14)18/h5-6,8-9H,3-4,7H2,1-2H3,(H3,14,16,18)
InChIKeyDHYBHKPJUWZQQO-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.34
Rot. Bonds6

About [(4-butoxy-3-methylphenyl)methylideneamino]thiourea

[(4-butoxy-3-methylphenyl)methylideneamino]thiourea (PubChem CID 168534425) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is [(4-butoxy-3-methylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(4-butoxy-3-methylphenyl)methylideneamino]thiourea
PubChem CID168534425
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name[(4-butoxy-3-methylphenyl)methylideneamino]thiourea
SMILESCCCCOc1ccc(C=NNC(N)=S)cc1C
InChIInChI=1S/C13H19N3OS/c1-3-4-7-17-12-6-5-11(8-10(12)2)9-15-16-13(14)18/h5-6,8-9H,3-4,7H2,1-2H3,(H3,14,16,18)
InChIKeyDHYBHKPJUWZQQO-UHFFFAOYSA-N
XLogP2.34
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.34
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

[(4-methyl-3-pentoxyphenyl)methylideneamino]thiourea
CID 168534692
[(3-chloro-4-pentoxyphenyl)methylideneamino]thiourea
CID 168534419
[(4-dodecoxyphenyl)methylideneamino]thiourea
CID 75149769
[(3-methyl-4-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 168534379
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
[(4-fluoro-3-propoxyphenyl)methylideneamino]thiourea
CID 168534432
[(3,5-dimethyl-4-propoxyphenyl)methylideneamino]thiourea
CID 168535461
[(E)-(4-propoxyphenyl)methylideneamino]thiourea
CID 6881283
(3-methyl-4-pentoxyphenyl)methylidenehydrazine
CID 168529268
[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]urea
CID 7832387
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[(4-ethoxy-3,5-dimethylphenyl)methylideneamino]thiourea
CID 168534373

Frequently Asked Questions

What is the IUPAC name of [(4-butoxy-3-methylphenyl)methylideneamino]thiourea?
The IUPAC name of [(4-butoxy-3-methylphenyl)methylideneamino]thiourea (CID 168534425) is [(4-butoxy-3-methylphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(4-butoxy-3-methylphenyl)methylideneamino]thiourea?
The canonical SMILES for [(4-butoxy-3-methylphenyl)methylideneamino]thiourea is CCCCOc1ccc(C=NNC(N)=S)cc1C.
What is the InChIKey of [(4-butoxy-3-methylphenyl)methylideneamino]thiourea?
The InChIKey is DHYBHKPJUWZQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-3-4-7-17-12-6-5-11(8-10(12)2)9-15-16-13(14)18/h5-6,8-9H,3-4,7H2,1-2H3,(H3,14,16,18).
What are the key properties of [(4-butoxy-3-methylphenyl)methylideneamino]thiourea?
[(4-butoxy-3-methylphenyl)methylideneamino]thiourea has a molecular weight of 265.38 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-butoxy-3-methylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168534425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).