N-[[4-(2,4-dimethylhex-4-en-2-yloxy)phenyl]methylideneamino]-N-thiophosphorosomethanamine

C16H23N2OPS — CID 90853113

IUPACN-[[4-(2,4-dimethylhex-4-en-2-yloxy)phenyl]methylideneamino]-N-thiophosphorosomethanamine
SMILESCC=C(C)CC(C)(C)Oc1ccc(C=NN(C)P=S)cc1
InChIInChI=1S/C16H23N2OPS/c1-6-13(2)11-16(3,4)19-15-9-7-14(8-10-15)12-17-18(5)20-21/h6-10,12H,11H2,1-5H3
InChIKeyHUOFBBZJYMDTKR-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.79
Rot. Bonds7

About N-[[4-(2,4-dimethylhex-4-en-2-yloxy)phenyl]methylideneamino]-N-thiophosphorosomethanamine

N-[[4-(2,4-dimethylhex-4-en-2-yloxy)phenyl]methylideneamino]-N-thiophosphorosomethanamine (PubChem CID 90853113) has the molecular formula C16H23N2OPS and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[[4-(2,4-dimethylhex-4-en-2-yloxy)phenyl]methylideneamino]-N-thiophosphorosomethanamine.

Molecular Properties

Compound NameN-[[4-(2,4-dimethylhex-4-en-2-yloxy)phenyl]methylideneamino]-N-thiophosphorosomethanamine
PubChem CID90853113
Molecular FormulaC16H23N2OPS
Molecular Weight322.41 g/mol
Exact Mass322.13
IUPAC NameN-[[4-(2,4-dimethylhex-4-en-2-yloxy)phenyl]methylideneamino]-N-thiophosphorosomethanamine
SMILESCC=C(C)CC(C)(C)Oc1ccc(C=NN(C)P=S)cc1
InChIInChI=1S/C16H23N2OPS/c1-6-13(2)11-16(3,4)19-15-9-7-14(8-10-15)12-17-18(5)20-21/h6-10,12H,11H2,1-5H3
InChIKeyHUOFBBZJYMDTKR-UHFFFAOYSA-N
XLogP4.79
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[4-(1-hydroxyethyl)phenoxy]hexan-3-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium
CID 91587240
4-[(E)-[(dimethyl-λ4-sulfanylidene)phosphanyl-methylhydrazinylidene]methyl]phenol
CID 137100959
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-methylpropan-2-amine
CID 45093850
N-methyl-N-[(E)-(4-propoxyphenyl)methylideneamino]methanamine
CID 110337853
2-[4-[[bis[4-(2-aminoethyl)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]propan-2-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium
CID 123860301
2-[4-[[[2-diethylphosphoryl-2-[ethyl(methyl)phosphoryl]ethyl]-methylhydrazinylidene]methyl]phenoxy]hexan-2-yl-[methyl-[[4-(2-methylheptan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium
CID 90969374
[[(E)-(4-ethoxyphenyl)methylideneamino]-methylamino]-[2-[4-[methylamino(phosphoroso)methyl]phenoxy]butan-2-yl]-sulfanylidenephosphanium
CID 138483704
1,3-bis[(4-methoxyphenyl)methylideneamino]thiourea
CID 712024
2-[2-[[4-(4-tert-butylphenoxy)phenyl]methylidene]hydrazinyl]ethanol
CID 110840096
2-(4-tert-butylphenoxy)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 6368055
2-(4-tert-butylphenoxy)-N,2-dimethylpropan-1-amine
CID 62354404
(Z)-1-(4-methoxyphenyl)-N-oxidomethanimine
CID 11389669

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,4-dimethylhex-4-en-2-yloxy)phenyl]methylideneamino]-N-thiophosphorosomethanamine?
The IUPAC name of N-[[4-(2,4-dimethylhex-4-en-2-yloxy)phenyl]methylideneamino]-N-thiophosphorosomethanamine (CID 90853113) is N-[[4-(2,4-dimethylhex-4-en-2-yloxy)phenyl]methylideneamino]-N-thiophosphorosomethanamine.
What is the SMILES notation for N-[[4-(2,4-dimethylhex-4-en-2-yloxy)phenyl]methylideneamino]-N-thiophosphorosomethanamine?
The canonical SMILES for N-[[4-(2,4-dimethylhex-4-en-2-yloxy)phenyl]methylideneamino]-N-thiophosphorosomethanamine is CC=C(C)CC(C)(C)Oc1ccc(C=NN(C)P=S)cc1.
What is the InChIKey of N-[[4-(2,4-dimethylhex-4-en-2-yloxy)phenyl]methylideneamino]-N-thiophosphorosomethanamine?
The InChIKey is HUOFBBZJYMDTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N2OPS/c1-6-13(2)11-16(3,4)19-15-9-7-14(8-10-15)12-17-18(5)20-21/h6-10,12H,11H2,1-5H3.
What are the key properties of N-[[4-(2,4-dimethylhex-4-en-2-yloxy)phenyl]methylideneamino]-N-thiophosphorosomethanamine?
N-[[4-(2,4-dimethylhex-4-en-2-yloxy)phenyl]methylideneamino]-N-thiophosphorosomethanamine has a molecular weight of 322.41 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,4-dimethylhex-4-en-2-yloxy)phenyl]methylideneamino]-N-thiophosphorosomethanamine is sourced from PubChem (CID 90853113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).