1-(1-methyl-3-propan-2-yloxyindazol-5-yl)-3-prop-2-enylthiourea

C15H20N4OS — CID 171132985

IUPAC1-(1-methyl-3-propan-2-yloxyindazol-5-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc2c(c1)c(OC(C)C)nn2C
InChIInChI=1S/C15H20N4OS/c1-5-8-16-15(21)17-11-6-7-13-12(9-11)14(18-19(13)4)20-10(2)3/h5-7,9-10H,1,8H2,2-4H3,(H2,16,17,21)
InChIKeyKTJRIAFPJZOCIH-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.83
Rot. Bonds5

About 1-(1-methyl-3-propan-2-yloxyindazol-5-yl)-3-prop-2-enylthiourea

1-(1-methyl-3-propan-2-yloxyindazol-5-yl)-3-prop-2-enylthiourea (PubChem CID 171132985) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 1-(1-methyl-3-propan-2-yloxyindazol-5-yl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(1-methyl-3-propan-2-yloxyindazol-5-yl)-3-prop-2-enylthiourea
PubChem CID171132985
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name1-(1-methyl-3-propan-2-yloxyindazol-5-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc2c(c1)c(OC(C)C)nn2C
InChIInChI=1S/C15H20N4OS/c1-5-8-16-15(21)17-11-6-7-13-12(9-11)14(18-19(13)4)20-10(2)3/h5-7,9-10H,1,8H2,2-4H3,(H2,16,17,21)
InChIKeyKTJRIAFPJZOCIH-UHFFFAOYSA-N
XLogP2.83
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-3-propan-2-yloxyindazol-5-yl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(1-methyl-3-propan-2-yloxyindazol-5-yl)-3-prop-2-enylthiourea (CID 171132985) is 1-(1-methyl-3-propan-2-yloxyindazol-5-yl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(1-methyl-3-propan-2-yloxyindazol-5-yl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(1-methyl-3-propan-2-yloxyindazol-5-yl)-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccc2c(c1)c(OC(C)C)nn2C.
What is the InChIKey of 1-(1-methyl-3-propan-2-yloxyindazol-5-yl)-3-prop-2-enylthiourea?
The InChIKey is KTJRIAFPJZOCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-5-8-16-15(21)17-11-6-7-13-12(9-11)14(18-19(13)4)20-10(2)3/h5-7,9-10H,1,8H2,2-4H3,(H2,16,17,21).
What are the key properties of 1-(1-methyl-3-propan-2-yloxyindazol-5-yl)-3-prop-2-enylthiourea?
1-(1-methyl-3-propan-2-yloxyindazol-5-yl)-3-prop-2-enylthiourea has a molecular weight of 304.42 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-3-propan-2-yloxyindazol-5-yl)-3-prop-2-enylthiourea is sourced from PubChem (CID 171132985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).