1-[[1-[2-(4-tert-butylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]-3-prop-2-enylthiourea

C26H32N4OS — CID 4254228

IUPAC1-[[1-[2-(4-tert-butylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1c(C)n(CCOc2ccc(C(C)(C)C)cc2)c2ccccc12
InChIInChI=1S/C26H32N4OS/c1-6-15-27-25(32)29-28-18-23-19(2)30(24-10-8-7-9-22(23)24)16-17-31-21-13-11-20(12-14-21)26(3,4)5/h6-14,18H,1,15-17H2,2-5H3,(H2,27,29,32)
InChIKeyQWTWPCQXMXSMLY-UHFFFAOYSA-N
MW448.64 g/mol
LogP5.31
Rot. Bonds8

About 1-[[1-[2-(4-tert-butylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]-3-prop-2-enylthiourea

1-[[1-[2-(4-tert-butylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]-3-prop-2-enylthiourea (PubChem CID 4254228) has the molecular formula C26H32N4OS and a molecular weight of 448.64 g/mol. Its IUPAC name is 1-[[1-[2-(4-tert-butylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[[1-[2-(4-tert-butylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]-3-prop-2-enylthiourea
PubChem CID4254228
Molecular FormulaC26H32N4OS
Molecular Weight448.64 g/mol
Exact Mass448.23
IUPAC Name1-[[1-[2-(4-tert-butylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1c(C)n(CCOc2ccc(C(C)(C)C)cc2)c2ccccc12
InChIInChI=1S/C26H32N4OS/c1-6-15-27-25(32)29-28-18-23-19(2)30(24-10-8-7-9-22(23)24)16-17-31-21-13-11-20(12-14-21)26(3,4)5/h6-14,18H,1,15-17H2,2-5H3,(H2,27,29,32)
InChIKeyQWTWPCQXMXSMLY-UHFFFAOYSA-N
XLogP5.31
TPSA50.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea
CID 110508330
1-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 5111028
N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 4673799
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6910866
methyl N-[[1-[2-(2-methoxyphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]carbamate
CID 3695535
1-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-3-phenylthiourea
CID 110508605
1-[(Z)-anthracen-9-ylmethylideneamino]-3-prop-2-enylthiourea
CID 6178455
5-[[2-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 176898902
1-benzyl-3-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]thiourea
CID 6883668
N-[(E)-[1-[2-(2,5-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]benzamide
CID 45146926
N-[(Z)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]acetamide
CID 126015839
[(1-ethyl-2-methylindol-3-yl)methylideneamino]thiourea
CID 3642739

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(4-tert-butylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[[1-[2-(4-tert-butylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]-3-prop-2-enylthiourea (CID 4254228) is 1-[[1-[2-(4-tert-butylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[[1-[2-(4-tert-butylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[[1-[2-(4-tert-butylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)NN=Cc1c(C)n(CCOc2ccc(C(C)(C)C)cc2)c2ccccc12.
What is the InChIKey of 1-[[1-[2-(4-tert-butylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is QWTWPCQXMXSMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4OS/c1-6-15-27-25(32)29-28-18-23-19(2)30(24-10-8-7-9-22(23)24)16-17-31-21-13-11-20(12-14-21)26(3,4)5/h6-14,18H,1,15-17H2,2-5H3,(H2,27,29,32).
What are the key properties of 1-[[1-[2-(4-tert-butylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]-3-prop-2-enylthiourea?
1-[[1-[2-(4-tert-butylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 448.64 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(4-tert-butylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 4254228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).