1-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea

C23H29N3O2S — CID 5111028

IUPAC1-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1ccccc1OCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H29N3O2S/c1-5-14-24-22(29)26-25-17-18-8-6-7-9-21(18)28-16-15-27-20-12-10-19(11-13-20)23(2,3)4/h5-13,17H,1,14-16H2,2-4H3,(H2,24,26,29)
InChIKeyLXOYEQOVHFZKQI-UHFFFAOYSA-N
MW411.57 g/mol
LogP4.43
Rot. Bonds9

About 1-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea

1-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea (PubChem CID 5111028) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 1-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
PubChem CID5111028
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name1-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1ccccc1OCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H29N3O2S/c1-5-14-24-22(29)26-25-17-18-8-6-7-9-21(18)28-16-15-27-20-12-10-19(11-13-20)23(2,3)4/h5-13,17H,1,14-16H2,2-4H3,(H2,24,26,29)
InChIKeyLXOYEQOVHFZKQI-UHFFFAOYSA-N
XLogP4.43
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6085782
1-[(E)-(2-heptoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 110508310
1-[[1-[2-(4-tert-butylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]-3-prop-2-enylthiourea
CID 4254228
1-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3502918
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6910866
1-tert-butyl-3-[(2-propoxyphenyl)methylideneamino]thiourea
CID 2725353
1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135717163
1-benzyl-3-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]thiourea
CID 6883668
N'-[(Z)-(2-ethoxyphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 8931109
1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 53319164
1-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3632699
1-[(E)-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 44636928

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea (CID 5111028) is 1-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)NN=Cc1ccccc1OCCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is LXOYEQOVHFZKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-5-14-24-22(29)26-25-17-18-8-6-7-9-21(18)28-16-15-27-20-12-10-19(11-13-20)23(2,3)4/h5-13,17H,1,14-16H2,2-4H3,(H2,24,26,29).
What are the key properties of 1-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
1-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 411.57 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 5111028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).