1-[1-[1-(3-chloroanilino)ethenyl]pyrazol-3-yl]-3-(3-chlorophenyl)-1-methylthiourea

C19H17Cl2N5S — CID 166956567

IUPAC1-[1-[1-(3-chloroanilino)ethenyl]pyrazol-3-yl]-3-(3-chlorophenyl)-1-methylthiourea
SMILESC=C(Nc1cccc(Cl)c1)n1ccc(N(C)C(=S)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C19H17Cl2N5S/c1-13(22-16-7-3-5-14(20)11-16)26-10-9-18(24-26)25(2)19(27)23-17-8-4-6-15(21)12-17/h3-12,22H,1H2,2H3,(H,23,27)
InChIKeyXVDXZINZFHOZRU-UHFFFAOYSA-N
MW418.35 g/mol
LogP5.56
Rot. Bonds5

About 1-[1-[1-(3-chloroanilino)ethenyl]pyrazol-3-yl]-3-(3-chlorophenyl)-1-methylthiourea

1-[1-[1-(3-chloroanilino)ethenyl]pyrazol-3-yl]-3-(3-chlorophenyl)-1-methylthiourea (PubChem CID 166956567) has the molecular formula C19H17Cl2N5S and a molecular weight of 418.35 g/mol. Its IUPAC name is 1-[1-[1-(3-chloroanilino)ethenyl]pyrazol-3-yl]-3-(3-chlorophenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[1-[1-(3-chloroanilino)ethenyl]pyrazol-3-yl]-3-(3-chlorophenyl)-1-methylthiourea
PubChem CID166956567
Molecular FormulaC19H17Cl2N5S
Molecular Weight418.35 g/mol
Exact Mass417.06
IUPAC Name1-[1-[1-(3-chloroanilino)ethenyl]pyrazol-3-yl]-3-(3-chlorophenyl)-1-methylthiourea
SMILESC=C(Nc1cccc(Cl)c1)n1ccc(N(C)C(=S)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C19H17Cl2N5S/c1-13(22-16-7-3-5-14(20)11-16)26-10-9-18(24-26)25(2)19(27)23-17-8-4-6-15(21)12-17/h3-12,22H,1H2,2H3,(H,23,27)
InChIKeyXVDXZINZFHOZRU-UHFFFAOYSA-N
XLogP5.56
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.35
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(3-chloroanilino)ethenyl]pyrazol-3-yl]-3-(3-chlorophenyl)-1-methylthiourea?
The IUPAC name of 1-[1-[1-(3-chloroanilino)ethenyl]pyrazol-3-yl]-3-(3-chlorophenyl)-1-methylthiourea (CID 166956567) is 1-[1-[1-(3-chloroanilino)ethenyl]pyrazol-3-yl]-3-(3-chlorophenyl)-1-methylthiourea.
What is the SMILES notation for 1-[1-[1-(3-chloroanilino)ethenyl]pyrazol-3-yl]-3-(3-chlorophenyl)-1-methylthiourea?
The canonical SMILES for 1-[1-[1-(3-chloroanilino)ethenyl]pyrazol-3-yl]-3-(3-chlorophenyl)-1-methylthiourea is C=C(Nc1cccc(Cl)c1)n1ccc(N(C)C(=S)Nc2cccc(Cl)c2)n1.
What is the InChIKey of 1-[1-[1-(3-chloroanilino)ethenyl]pyrazol-3-yl]-3-(3-chlorophenyl)-1-methylthiourea?
The InChIKey is XVDXZINZFHOZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5S/c1-13(22-16-7-3-5-14(20)11-16)26-10-9-18(24-26)25(2)19(27)23-17-8-4-6-15(21)12-17/h3-12,22H,1H2,2H3,(H,23,27).
What are the key properties of 1-[1-[1-(3-chloroanilino)ethenyl]pyrazol-3-yl]-3-(3-chlorophenyl)-1-methylthiourea?
1-[1-[1-(3-chloroanilino)ethenyl]pyrazol-3-yl]-3-(3-chlorophenyl)-1-methylthiourea has a molecular weight of 418.35 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(3-chloroanilino)ethenyl]pyrazol-3-yl]-3-(3-chlorophenyl)-1-methylthiourea is sourced from PubChem (CID 166956567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).