1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea

C21H27FN6S — CID 19469223

IUPAC1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCCn1cc(C(C)NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)c(C)n1
InChIInChI=1S/C21H27FN6S/c1-6-27-12-19(14(3)25-27)13(2)23-21(29)24-20-15(4)26-28(16(20)5)11-17-7-9-18(22)10-8-17/h7-10,12-13H,6,11H2,1-5H3,(H2,23,24,29)
InChIKeySANMOEYDVQKQIW-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.26
Rot. Bonds6

About 1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea

1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (PubChem CID 19469223) has the molecular formula C21H27FN6S and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
PubChem CID19469223
Molecular FormulaC21H27FN6S
Molecular Weight414.55 g/mol
Exact Mass414.20
IUPAC Name1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCCn1cc(C(C)NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)c(C)n1
InChIInChI=1S/C21H27FN6S/c1-6-27-12-19(14(3)25-27)13(2)23-21(29)24-20-15(4)26-28(16(20)5)11-17-7-9-18(22)10-8-17/h7-10,12-13H,6,11H2,1-5H3,(H2,23,24,29)
InChIKeySANMOEYDVQKQIW-UHFFFAOYSA-N
XLogP4.26
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea
CID 19469219
1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342478
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]thiourea
CID 19677964
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea
CID 19342709
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342545
1-cyclopentyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 2211968
1-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342487
1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677119
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343728
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342397
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19324975
1-(3,4-dimethylphenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea
CID 17255242

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The IUPAC name of 1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (CID 19469223) is 1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The canonical SMILES for 1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is CCn1cc(C(C)NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)c(C)n1.
What is the InChIKey of 1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The InChIKey is SANMOEYDVQKQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6S/c1-6-27-12-19(14(3)25-27)13(2)23-21(29)24-20-15(4)26-28(16(20)5)11-17-7-9-18(22)10-8-17/h7-10,12-13H,6,11H2,1-5H3,(H2,23,24,29).
What are the key properties of 1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea has a molecular weight of 414.55 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is sourced from PubChem (CID 19469223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).