(4-butoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium

C15H22N3OS+ — CID 4194942

IUPAC(4-butoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
SMILESC=CCNC(=S)N[NH+]=Cc1ccc(OCCCC)cc1
InChIInChI=1S/C15H21N3OS/c1-3-5-11-19-14-8-6-13(7-9-14)12-17-18-15(20)16-10-4-2/h4,6-9,12H,2-3,5,10-11H2,1H3,(H2,16,18,20)/p+1
InChIKeyDEKZURSVDOKARH-UHFFFAOYSA-O
MW292.43 g/mol
LogP0.93
Rot. Bonds8

About (4-butoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium

(4-butoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium (PubChem CID 4194942) has the molecular formula C15H22N3OS+ and a molecular weight of 292.43 g/mol. Its IUPAC name is (4-butoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium.

Molecular Properties

Compound Name(4-butoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
PubChem CID4194942
Molecular FormulaC15H22N3OS+
Molecular Weight292.43 g/mol
Exact Mass292.15
IUPAC Name(4-butoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
SMILESC=CCNC(=S)N[NH+]=Cc1ccc(OCCCC)cc1
InChIInChI=1S/C15H21N3OS/c1-3-5-11-19-14-8-6-13(7-9-14)12-17-18-15(20)16-10-4-2/h4,6-9,12H,2-3,5,10-11H2,1H3,(H2,16,18,20)/p+1
InChIKeyDEKZURSVDOKARH-UHFFFAOYSA-O
XLogP0.93
TPSA47.26 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6910866
[4-[(4-chlorophenyl)methoxy]phenyl]methylidene-(prop-2-enylcarbamothioylamino)azanium
CID 4121154
(4-fluorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
CID 4195076
(4-chlorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
CID 3509626
1-[4-(2-methoxyethoxy)phenyl]-3-prop-2-enylthiourea
CID 26169463
1-[4-(3-methylbutoxy)phenyl]-3-prop-2-enylthiourea
CID 26169447
propyl 4-[2-oxo-2-[2-(prop-2-enylcarbamothioyl)hydrazinyl]ethoxy]benzoate
CID 26169699
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728683
1,3-bis[(4-butoxyphenyl)methyl]thiourea
CID 3095518
1-[(4-butoxy-3-methoxyphenyl)methyl]-3-prop-2-enylthiourea
CID 46762437
N-[2-(4-methoxyphenoxy)ethyl]-N'-prop-2-enyloxamide
CID 108526449
1-ethenyl-4-henicosoxybenzene
CID 174769675

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium?
The IUPAC name of (4-butoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium (CID 4194942) is (4-butoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium.
What is the SMILES notation for (4-butoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium?
The canonical SMILES for (4-butoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium is C=CCNC(=S)N[NH+]=Cc1ccc(OCCCC)cc1.
What is the InChIKey of (4-butoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium?
The InChIKey is DEKZURSVDOKARH-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21N3OS/c1-3-5-11-19-14-8-6-13(7-9-14)12-17-18-15(20)16-10-4-2/h4,6-9,12H,2-3,5,10-11H2,1H3,(H2,16,18,20)/p+1.
What are the key properties of (4-butoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium?
(4-butoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium has a molecular weight of 292.43 g/mol, XLogP of 0.93, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium is sourced from PubChem (CID 4194942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).