1-[[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-phenylthiourea

C22H23Cl2N5OS — CID 2747264

IUPAC1-[[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-phenylthiourea
SMILESCC(C)(C)c1cc(C(=O)NNC(=S)Nc2ccccc2)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C22H23Cl2N5OS/c1-22(2,3)19-12-18(29(28-19)13-14-9-10-15(23)11-17(14)24)20(30)26-27-21(31)25-16-7-5-4-6-8-16/h4-12H,13H2,1-3H3,(H,26,30)(H2,25,27,31)
InChIKeyVKVZFPSRVMGAFS-UHFFFAOYSA-N
MW476.43 g/mol
LogP5.17
Rot. Bonds4

About 1-[[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-phenylthiourea

1-[[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-phenylthiourea (PubChem CID 2747264) has the molecular formula C22H23Cl2N5OS and a molecular weight of 476.43 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-phenylthiourea
PubChem CID2747264
Molecular FormulaC22H23Cl2N5OS
Molecular Weight476.43 g/mol
Exact Mass475.10
IUPAC Name1-[[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-phenylthiourea
SMILESCC(C)(C)c1cc(C(=O)NNC(=S)Nc2ccccc2)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C22H23Cl2N5OS/c1-22(2,3)19-12-18(29(28-19)13-14-9-10-15(23)11-17(14)24)20(30)26-27-21(31)25-16-7-5-4-6-8-16/h4-12H,13H2,1-3H3,(H,26,30)(H2,25,27,31)
InChIKeyVKVZFPSRVMGAFS-UHFFFAOYSA-N
XLogP5.17
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.43
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-phenylthiourea (CID 2747264) is 1-[[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-phenylthiourea is CC(C)(C)c1cc(C(=O)NNC(=S)Nc2ccccc2)n(Cc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 1-[[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-phenylthiourea?
The InChIKey is VKVZFPSRVMGAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5OS/c1-22(2,3)19-12-18(29(28-19)13-14-9-10-15(23)11-17(14)24)20(30)26-27-21(31)25-16-7-5-4-6-8-16/h4-12H,13H2,1-3H3,(H,26,30)(H2,25,27,31).
What are the key properties of 1-[[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-phenylthiourea?
1-[[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-phenylthiourea has a molecular weight of 476.43 g/mol, XLogP of 5.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-phenylthiourea is sourced from PubChem (CID 2747264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).