1-(3-chloro-4-methylphenyl)-3-[1-[[4-[(3-chloro-4-methylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea

C23H22Cl2N8S2 — CID 17022182

IUPAC1-(3-chloro-4-methylphenyl)-3-[1-[[4-[(3-chloro-4-methylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea
SMILESCc1ccc(NC(=S)Nc2cnn(Cn3cc(NC(=S)Nc4ccc(C)c(Cl)c4)cn3)c2)cc1Cl
InChIInChI=1S/C23H22Cl2N8S2/c1-14-3-5-16(7-20(14)24)28-22(34)30-18-9-26-32(11-18)13-33-12-19(10-27-33)31-23(35)29-17-6-4-15(2)21(25)8-17/h3-12H,13H2,1-2H3,(H2,28,30,34)(H2,29,31,35)
InChIKeyQOZQUWJSWWWWLA-UHFFFAOYSA-N
MW545.53 g/mol
LogP6.13
Rot. Bonds6

About 1-(3-chloro-4-methylphenyl)-3-[1-[[4-[(3-chloro-4-methylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea

1-(3-chloro-4-methylphenyl)-3-[1-[[4-[(3-chloro-4-methylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea (PubChem CID 17022182) has the molecular formula C23H22Cl2N8S2 and a molecular weight of 545.53 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[1-[[4-[(3-chloro-4-methylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[1-[[4-[(3-chloro-4-methylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea
PubChem CID17022182
Molecular FormulaC23H22Cl2N8S2
Molecular Weight545.53 g/mol
Exact Mass544.08
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[1-[[4-[(3-chloro-4-methylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea
SMILESCc1ccc(NC(=S)Nc2cnn(Cn3cc(NC(=S)Nc4ccc(C)c(Cl)c4)cn3)c2)cc1Cl
InChIInChI=1S/C23H22Cl2N8S2/c1-14-3-5-16(7-20(14)24)28-22(34)30-18-9-26-32(11-18)13-33-12-19(10-27-33)31-23(35)29-17-6-4-15(2)21(25)8-17/h3-12H,13H2,1-2H3,(H2,28,30,34)(H2,29,31,35)
InChIKeyQOZQUWJSWWWWLA-UHFFFAOYSA-N
XLogP6.13
TPSA83.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.53
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(3-chloro-4-methylphenyl)-3-[1-[[4-[(3-chloro-4-methylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[1-[[4-[(3-chloro-4-methylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea (CID 17022182) is 1-(3-chloro-4-methylphenyl)-3-[1-[[4-[(3-chloro-4-methylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[1-[[4-[(3-chloro-4-methylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[1-[[4-[(3-chloro-4-methylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea is Cc1ccc(NC(=S)Nc2cnn(Cn3cc(NC(=S)Nc4ccc(C)c(Cl)c4)cn3)c2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[1-[[4-[(3-chloro-4-methylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea?
The InChIKey is QOZQUWJSWWWWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N8S2/c1-14-3-5-16(7-20(14)24)28-22(34)30-18-9-26-32(11-18)13-33-12-19(10-27-33)31-23(35)29-17-6-4-15(2)21(25)8-17/h3-12H,13H2,1-2H3,(H2,28,30,34)(H2,29,31,35).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[1-[[4-[(3-chloro-4-methylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea?
1-(3-chloro-4-methylphenyl)-3-[1-[[4-[(3-chloro-4-methylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea has a molecular weight of 545.53 g/mol, XLogP of 6.13, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[1-[[4-[(3-chloro-4-methylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 17022182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).