1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea

C18H15Cl2N5O2S — CID 19405411

IUPAC1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea
SMILESCc1cc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)nn1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C18H15Cl2N5O2S/c1-11-9-17(23-24(11)10-14-15(19)3-2-4-16(14)20)22-18(28)21-12-5-7-13(8-6-12)25(26)27/h2-9H,10H2,1H3,(H2,21,22,23,28)
InChIKeyUSCNUAQXVMXCAA-UHFFFAOYSA-N
MW436.32 g/mol
LogP5.26
Rot. Bonds5

About 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea

1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea (PubChem CID 19405411) has the molecular formula C18H15Cl2N5O2S and a molecular weight of 436.32 g/mol. Its IUPAC name is 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea
PubChem CID19405411
Molecular FormulaC18H15Cl2N5O2S
Molecular Weight436.32 g/mol
Exact Mass435.03
IUPAC Name1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea
SMILESCc1cc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)nn1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C18H15Cl2N5O2S/c1-11-9-17(23-24(11)10-14-15(19)3-2-4-16(14)20)22-18(28)21-12-5-7-13(8-6-12)25(26)27/h2-9H,10H2,1H3,(H2,21,22,23,28)
InChIKeyUSCNUAQXVMXCAA-UHFFFAOYSA-N
XLogP5.26
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.32
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-nitrophenyl)thiourea
CID 19403645
1-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19405610
1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19403578
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea
CID 19405441
1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19401650
N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide
CID 19339553
1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methylphenyl)thiourea
CID 19403711
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
CID 19405412
N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19339660
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-nitrobenzamide
CID 19335373
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19405462
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19405444

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea (CID 19405411) is 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea is Cc1cc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)nn1Cc1c(Cl)cccc1Cl.
What is the InChIKey of 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea?
The InChIKey is USCNUAQXVMXCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5O2S/c1-11-9-17(23-24(11)10-14-15(19)3-2-4-16(14)20)22-18(28)21-12-5-7-13(8-6-12)25(26)27/h2-9H,10H2,1H3,(H2,21,22,23,28).
What are the key properties of 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea?
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea has a molecular weight of 436.32 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 19405411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).