1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(3-chlorophenyl)thiourea

C20H20ClN5OS — CID 9376642

IUPAC1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(3-chlorophenyl)thiourea
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)NNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C20H20ClN5OS/c1-13-18(14(2)26(25-13)12-15-7-4-3-5-8-15)19(27)23-24-20(28)22-17-10-6-9-16(21)11-17/h3-11H,12H2,1-2H3,(H,23,27)(H2,22,24,28)
InChIKeyXHYWRXKKHVPCER-UHFFFAOYSA-N
MW413.93 g/mol
LogP3.83
Rot. Bonds4

About 1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(3-chlorophenyl)thiourea

1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(3-chlorophenyl)thiourea (PubChem CID 9376642) has the molecular formula C20H20ClN5OS and a molecular weight of 413.93 g/mol. Its IUPAC name is 1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(3-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(3-chlorophenyl)thiourea
PubChem CID9376642
Molecular FormulaC20H20ClN5OS
Molecular Weight413.93 g/mol
Exact Mass413.11
IUPAC Name1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(3-chlorophenyl)thiourea
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)NNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C20H20ClN5OS/c1-13-18(14(2)26(25-13)12-15-7-4-3-5-8-15)19(27)23-24-20(28)22-17-10-6-9-16(21)11-17/h3-11H,12H2,1-2H3,(H,23,27)(H2,22,24,28)
InChIKeyXHYWRXKKHVPCER-UHFFFAOYSA-N
XLogP3.83
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9271798
1-benzyl-N-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 9209843
1-benzyl-N-[3-(carbamoylamino)phenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 55539291
1-benzyl-N-(3-cyanophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 9269723
1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 9270355
1-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 9207961
1-(3-chlorophenyl)-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea
CID 9376715
1-benzyl-5-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide
CID 33287131
1-benzyl-3,5-dimethyl-N'-(2-methylfuran-3-carbonyl)pyrazole-4-carbohydrazide
CID 7601278
1-benzyl-3,5-dimethyl-N-[3-(5-oxopyrrolidin-2-yl)phenyl]pyrazole-4-carboxamide
CID 166237160
1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 9480196
1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,5-dimethylpyrazole-4-carboxamide
CID 26313603

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(3-chlorophenyl)thiourea?
The IUPAC name of 1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(3-chlorophenyl)thiourea (CID 9376642) is 1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(3-chlorophenyl)thiourea.
What is the SMILES notation for 1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(3-chlorophenyl)thiourea?
The canonical SMILES for 1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(3-chlorophenyl)thiourea is Cc1nn(Cc2ccccc2)c(C)c1C(=O)NNC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(3-chlorophenyl)thiourea?
The InChIKey is XHYWRXKKHVPCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5OS/c1-13-18(14(2)26(25-13)12-15-7-4-3-5-8-15)19(27)23-24-20(28)22-17-10-6-9-16(21)11-17/h3-11H,12H2,1-2H3,(H,23,27)(H2,22,24,28).
What are the key properties of 1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(3-chlorophenyl)thiourea?
1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(3-chlorophenyl)thiourea has a molecular weight of 413.93 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(3-chlorophenyl)thiourea is sourced from PubChem (CID 9376642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).