1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3-dimethylthiourea

C15H20N4S — CID 9218554

IUPAC1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3-dimethylthiourea
SMILESCNC(=S)N(C)Cc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C15H20N4S/c1-11-14(10-18(4)15(20)16-3)12(2)19(17-11)13-8-6-5-7-9-13/h5-9H,10H2,1-4H3,(H,16,20)
InChIKeyXFPJIYCSWZHSDY-UHFFFAOYSA-N
MW288.42 g/mol
LogP2.43
Rot. Bonds3

About 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3-dimethylthiourea

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3-dimethylthiourea (PubChem CID 9218554) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3-dimethylthiourea.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3-dimethylthiourea
PubChem CID9218554
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3-dimethylthiourea
SMILESCNC(=S)N(C)Cc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C15H20N4S/c1-11-14(10-18(4)15(20)16-3)12(2)19(17-11)13-8-6-5-7-9-13/h5-9H,10H2,1-4H3,(H,16,20)
InChIKeyXFPJIYCSWZHSDY-UHFFFAOYSA-N
XLogP2.43
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea
CID 27533724
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,3,3-trimethylbutanamide
CID 78799265
N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-2-phenylacetamide
CID 9140605
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylhexanamide
CID 60521825
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,6-dimethylpyridine-2-carboxamide
CID 33214740
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-(5-methylhexan-2-yl)urea
CID 78833744
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-methylsulfinylbenzamide
CID 51187625
(3,5-dimethyl-1-phenylpyrazol-4-yl)methanol
CID 2526674
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-N-methylacetamide
CID 9268418
2-(3,4-dichlorophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide
CID 39763365
3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 39973520
(2R)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid
CID 97065604

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3-dimethylthiourea?
The IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3-dimethylthiourea (CID 9218554) is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3-dimethylthiourea.
What is the SMILES notation for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3-dimethylthiourea?
The canonical SMILES for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3-dimethylthiourea is CNC(=S)N(C)Cc1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3-dimethylthiourea?
The InChIKey is XFPJIYCSWZHSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-11-14(10-18(4)15(20)16-3)12(2)19(17-11)13-8-6-5-7-9-13/h5-9H,10H2,1-4H3,(H,16,20).
What are the key properties of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3-dimethylthiourea?
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3-dimethylthiourea has a molecular weight of 288.42 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3-dimethylthiourea is sourced from PubChem (CID 9218554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).