[(4-butoxy-2,6-difluorophenyl)methylideneamino]thiourea

C12H15F2N3OS — CID 168535407

IUPAC[(4-butoxy-2,6-difluorophenyl)methylideneamino]thiourea
SMILESCCCCOc1cc(F)c(C=NNC(N)=S)c(F)c1
InChIInChI=1S/C12H15F2N3OS/c1-2-3-4-18-8-5-10(13)9(11(14)6-8)7-16-17-12(15)19/h5-7H,2-4H2,1H3,(H3,15,17,19)
InChIKeyGWDBZMBQDOQPHF-UHFFFAOYSA-N
MW287.33 g/mol
LogP2.31
Rot. Bonds6

About [(4-butoxy-2,6-difluorophenyl)methylideneamino]thiourea

[(4-butoxy-2,6-difluorophenyl)methylideneamino]thiourea (PubChem CID 168535407) has the molecular formula C12H15F2N3OS and a molecular weight of 287.33 g/mol. Its IUPAC name is [(4-butoxy-2,6-difluorophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(4-butoxy-2,6-difluorophenyl)methylideneamino]thiourea
PubChem CID168535407
Molecular FormulaC12H15F2N3OS
Molecular Weight287.33 g/mol
Exact Mass287.09
IUPAC Name[(4-butoxy-2,6-difluorophenyl)methylideneamino]thiourea
SMILESCCCCOc1cc(F)c(C=NNC(N)=S)c(F)c1
InChIInChI=1S/C12H15F2N3OS/c1-2-3-4-18-8-5-10(13)9(11(14)6-8)7-16-17-12(15)19/h5-7H,2-4H2,1H3,(H3,15,17,19)
InChIKeyGWDBZMBQDOQPHF-UHFFFAOYSA-N
XLogP2.31
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.31
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-ethoxy-2,6-difluorophenyl)methylideneamino]thiourea
CID 168536405
[(2,6-difluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168534216
[(4-dodecoxyphenyl)methylideneamino]thiourea
CID 75149769
[(E)-(4-propoxyphenyl)methylideneamino]thiourea
CID 6881283
[(4-fluoro-3-propoxyphenyl)methylideneamino]thiourea
CID 168534432
[(4-butoxy-3-methylphenyl)methylideneamino]thiourea
CID 168534425
[(4-methyl-3-pentoxyphenyl)methylideneamino]thiourea
CID 168534692
[[2-[(3,4,5-trifluorophenoxy)methyl]phenyl]methylideneamino]thiourea
CID 168534625
[(3-chloro-4-pentoxyphenyl)methylideneamino]thiourea
CID 168534419
[(2,6-dimethyl-4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 168536428
[(3,5-dimethyl-4-propoxyphenyl)methylideneamino]thiourea
CID 168535461
[(2,3,6-trifluorophenyl)methylideneamino]thiourea
CID 168534157

Frequently Asked Questions

What is the IUPAC name of [(4-butoxy-2,6-difluorophenyl)methylideneamino]thiourea?
The IUPAC name of [(4-butoxy-2,6-difluorophenyl)methylideneamino]thiourea (CID 168535407) is [(4-butoxy-2,6-difluorophenyl)methylideneamino]thiourea.
What is the SMILES notation for [(4-butoxy-2,6-difluorophenyl)methylideneamino]thiourea?
The canonical SMILES for [(4-butoxy-2,6-difluorophenyl)methylideneamino]thiourea is CCCCOc1cc(F)c(C=NNC(N)=S)c(F)c1.
What is the InChIKey of [(4-butoxy-2,6-difluorophenyl)methylideneamino]thiourea?
The InChIKey is GWDBZMBQDOQPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3OS/c1-2-3-4-18-8-5-10(13)9(11(14)6-8)7-16-17-12(15)19/h5-7H,2-4H2,1H3,(H3,15,17,19).
What are the key properties of [(4-butoxy-2,6-difluorophenyl)methylideneamino]thiourea?
[(4-butoxy-2,6-difluorophenyl)methylideneamino]thiourea has a molecular weight of 287.33 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-butoxy-2,6-difluorophenyl)methylideneamino]thiourea is sourced from PubChem (CID 168535407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).