1-(3,4-dichlorophenyl)-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea

C23H18Cl2N4S — CID 19325026

IUPAC1-(3,4-dichlorophenyl)-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
SMILESS=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H18Cl2N4S/c24-20-12-11-18(13-21(20)25)27-23(30)26-14-17-15-29(19-9-5-2-6-10-19)28-22(17)16-7-3-1-4-8-16/h1-13,15H,14H2,(H2,26,27,30)
InChIKeyKCBZABMAAPRVGJ-UHFFFAOYSA-N
MW453.40 g/mol
LogP6.33
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea

1-(3,4-dichlorophenyl)-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea (PubChem CID 19325026) has the molecular formula C23H18Cl2N4S and a molecular weight of 453.40 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
PubChem CID19325026
Molecular FormulaC23H18Cl2N4S
Molecular Weight453.40 g/mol
Exact Mass452.06
IUPAC Name1-(3,4-dichlorophenyl)-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
SMILESS=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H18Cl2N4S/c24-20-12-11-18(13-21(20)25)27-23(30)26-14-17-15-29(19-9-5-2-6-10-19)28-22(17)16-7-3-1-4-8-16/h1-13,15H,14H2,(H2,26,27,30)
InChIKeyKCBZABMAAPRVGJ-UHFFFAOYSA-N
XLogP6.33
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.40
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
CID 19325036
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)thiourea
CID 19324990
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)thiourea
CID 2208456
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 1295858
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-propan-2-ylthiourea
CID 17381877
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-prop-2-enylthiourea
CID 19588911
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)thiourea
CID 19580710
1-butyl-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
CID 19325003
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19325028
2-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-methylsulfanylbenzamide
CID 19288805
4-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19290337
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
CID 19325039

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea (CID 19325026) is 1-(3,4-dichlorophenyl)-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea is S=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea?
The InChIKey is KCBZABMAAPRVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4S/c24-20-12-11-18(13-21(20)25)27-23(30)26-14-17-15-29(19-9-5-2-6-10-19)28-22(17)16-7-3-1-4-8-16/h1-13,15H,14H2,(H2,26,27,30).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea?
1-(3,4-dichlorophenyl)-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea has a molecular weight of 453.40 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19325026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).