1-[1-[1-(4-chloroanilino)ethenyl]pyrazol-3-yl]-3-(4-chlorophenyl)-1-methylthiourea

C19H17Cl2N5S — CID 166956558

IUPAC1-[1-[1-(4-chloroanilino)ethenyl]pyrazol-3-yl]-3-(4-chlorophenyl)-1-methylthiourea
SMILESC=C(Nc1ccc(Cl)cc1)n1ccc(N(C)C(=S)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H17Cl2N5S/c1-13(22-16-7-3-14(20)4-8-16)26-12-11-18(24-26)25(2)19(27)23-17-9-5-15(21)6-10-17/h3-12,22H,1H2,2H3,(H,23,27)
InChIKeyYHOSKJFSRRAWAG-UHFFFAOYSA-N
MW418.35 g/mol
LogP5.56
Rot. Bonds5

About 1-[1-[1-(4-chloroanilino)ethenyl]pyrazol-3-yl]-3-(4-chlorophenyl)-1-methylthiourea

1-[1-[1-(4-chloroanilino)ethenyl]pyrazol-3-yl]-3-(4-chlorophenyl)-1-methylthiourea (PubChem CID 166956558) has the molecular formula C19H17Cl2N5S and a molecular weight of 418.35 g/mol. Its IUPAC name is 1-[1-[1-(4-chloroanilino)ethenyl]pyrazol-3-yl]-3-(4-chlorophenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[1-[1-(4-chloroanilino)ethenyl]pyrazol-3-yl]-3-(4-chlorophenyl)-1-methylthiourea
PubChem CID166956558
Molecular FormulaC19H17Cl2N5S
Molecular Weight418.35 g/mol
Exact Mass417.06
IUPAC Name1-[1-[1-(4-chloroanilino)ethenyl]pyrazol-3-yl]-3-(4-chlorophenyl)-1-methylthiourea
SMILESC=C(Nc1ccc(Cl)cc1)n1ccc(N(C)C(=S)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H17Cl2N5S/c1-13(22-16-7-3-14(20)4-8-16)26-12-11-18(24-26)25(2)19(27)23-17-9-5-15(21)6-10-17/h3-12,22H,1H2,2H3,(H,23,27)
InChIKeyYHOSKJFSRRAWAG-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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Related Compounds

N-(3-chlorophenyl)-3-[methyl-[(3-methylphenyl)carbamothioyl]amino]pyrazole-1-carbothioamide
CID 146507057
3-(4-chlorophenyl)-1,1-dimethylthiourea;hydroiodide
CID 118931463
3-(4-chlorophenyl)-1-methyl-1-propan-2-ylthiourea
CID 8669365
1-[(4-chlorophenyl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 8682387
3-(4-chlorophenyl)-1-ethyl-1-(ethylamino)thiourea
CID 134095480
ethyl 1-[(4-chlorophenyl)carbamothioyl]pyrazole-3-carboxylate
CID 146506946
1-(4-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 1481336
2-[(4-chlorophenyl)carbamothioyl-methylamino]-N-(4-methylphenyl)acetamide
CID 8742338
3-(4-chlorophenyl)-1,1-bis(2-methylpropyl)thiourea
CID 2386179
N-(4-chlorophenyl)-3-nitropyrazole-1-carbothioamide
CID 146507212
5-amino-N-(4-chlorophenyl)-3-methylpyrazole-1-carboxamide
CID 110463822
3-(4-chlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]-1-methylthiourea
CID 134112858

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(4-chloroanilino)ethenyl]pyrazol-3-yl]-3-(4-chlorophenyl)-1-methylthiourea?
The IUPAC name of 1-[1-[1-(4-chloroanilino)ethenyl]pyrazol-3-yl]-3-(4-chlorophenyl)-1-methylthiourea (CID 166956558) is 1-[1-[1-(4-chloroanilino)ethenyl]pyrazol-3-yl]-3-(4-chlorophenyl)-1-methylthiourea.
What is the SMILES notation for 1-[1-[1-(4-chloroanilino)ethenyl]pyrazol-3-yl]-3-(4-chlorophenyl)-1-methylthiourea?
The canonical SMILES for 1-[1-[1-(4-chloroanilino)ethenyl]pyrazol-3-yl]-3-(4-chlorophenyl)-1-methylthiourea is C=C(Nc1ccc(Cl)cc1)n1ccc(N(C)C(=S)Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[1-[1-(4-chloroanilino)ethenyl]pyrazol-3-yl]-3-(4-chlorophenyl)-1-methylthiourea?
The InChIKey is YHOSKJFSRRAWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5S/c1-13(22-16-7-3-14(20)4-8-16)26-12-11-18(24-26)25(2)19(27)23-17-9-5-15(21)6-10-17/h3-12,22H,1H2,2H3,(H,23,27).
What are the key properties of 1-[1-[1-(4-chloroanilino)ethenyl]pyrazol-3-yl]-3-(4-chlorophenyl)-1-methylthiourea?
1-[1-[1-(4-chloroanilino)ethenyl]pyrazol-3-yl]-3-(4-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-(4-chloroanilino)ethenyl]pyrazol-3-yl]-3-(4-chlorophenyl)-1-methylthiourea is sourced from PubChem (CID 166956558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).