1-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-1-(4-fluorophenyl)-3-prop-2-enylthiourea;hydrochloride

C23H26ClFN4S — CID 142681083

IUPAC1-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-1-(4-fluorophenyl)-3-prop-2-enylthiourea;hydrochloride
SMILESC=CCNC(=S)N(Cc1nccc2c(C)c(C)n(CC=C)c12)c1ccc(F)cc1.Cl
InChIInChI=1S/C23H25FN4S.ClH/c1-5-12-26-23(29)28(19-9-7-18(24)8-10-19)15-21-22-20(11-13-25-21)16(3)17(4)27(22)14-6-2;/h5-11,13H,1-2,12,14-15H2,3-4H3,(H,26,29);1H
InChIKeyCKLLOAROSQFWCA-UHFFFAOYSA-N
MW445.01 g/mol
LogP5.47
Rot. Bonds7

About 1-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-1-(4-fluorophenyl)-3-prop-2-enylthiourea;hydrochloride

1-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-1-(4-fluorophenyl)-3-prop-2-enylthiourea;hydrochloride (PubChem CID 142681083) has the molecular formula C23H26ClFN4S and a molecular weight of 445.01 g/mol. Its IUPAC name is 1-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-1-(4-fluorophenyl)-3-prop-2-enylthiourea;hydrochloride.

Molecular Properties

Compound Name1-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-1-(4-fluorophenyl)-3-prop-2-enylthiourea;hydrochloride
PubChem CID142681083
Molecular FormulaC23H26ClFN4S
Molecular Weight445.01 g/mol
Exact Mass444.16
IUPAC Name1-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-1-(4-fluorophenyl)-3-prop-2-enylthiourea;hydrochloride
SMILESC=CCNC(=S)N(Cc1nccc2c(C)c(C)n(CC=C)c12)c1ccc(F)cc1.Cl
InChIInChI=1S/C23H25FN4S.ClH/c1-5-12-26-23(29)28(19-9-7-18(24)8-10-19)15-21-22-20(11-13-25-21)16(3)17(4)27(22)14-6-2;/h5-11,13H,1-2,12,14-15H2,3-4H3,(H,26,29);1H
InChIKeyCKLLOAROSQFWCA-UHFFFAOYSA-N
XLogP5.47
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.01
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-1-(4-fluorophenyl)-3-prop-2-enylthiourea;hydrochloride?
The IUPAC name of 1-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-1-(4-fluorophenyl)-3-prop-2-enylthiourea;hydrochloride (CID 142681083) is 1-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-1-(4-fluorophenyl)-3-prop-2-enylthiourea;hydrochloride.
What is the SMILES notation for 1-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-1-(4-fluorophenyl)-3-prop-2-enylthiourea;hydrochloride?
The canonical SMILES for 1-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-1-(4-fluorophenyl)-3-prop-2-enylthiourea;hydrochloride is C=CCNC(=S)N(Cc1nccc2c(C)c(C)n(CC=C)c12)c1ccc(F)cc1.Cl.
What is the InChIKey of 1-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-1-(4-fluorophenyl)-3-prop-2-enylthiourea;hydrochloride?
The InChIKey is CKLLOAROSQFWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4S.ClH/c1-5-12-26-23(29)28(19-9-7-18(24)8-10-19)15-21-22-20(11-13-25-21)16(3)17(4)27(22)14-6-2;/h5-11,13H,1-2,12,14-15H2,3-4H3,(H,26,29);1H.
What are the key properties of 1-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-1-(4-fluorophenyl)-3-prop-2-enylthiourea;hydrochloride?
1-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-1-(4-fluorophenyl)-3-prop-2-enylthiourea;hydrochloride has a molecular weight of 445.01 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-1-(4-fluorophenyl)-3-prop-2-enylthiourea;hydrochloride is sourced from PubChem (CID 142681083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).