1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea

C18H18F4N6S — CID 19343662

IUPAC1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESCCn1cc(CNC(=S)Nc2cnn(Cc3c(F)cc(F)c(F)c3F)c2)c(C)n1
InChIInChI=1S/C18H18F4N6S/c1-3-27-7-11(10(2)26-27)5-23-18(29)25-12-6-24-28(8-12)9-13-14(19)4-15(20)17(22)16(13)21/h4,6-8H,3,5,9H2,1-2H3,(H2,23,25,29)
InChIKeyLQCSZZVWRXOYJP-UHFFFAOYSA-N
MW426.44 g/mol
LogP3.50
Rot. Bonds6

About 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea

1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19343662) has the molecular formula C18H18F4N6S and a molecular weight of 426.44 g/mol. Its IUPAC name is 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
PubChem CID19343662
Molecular FormulaC18H18F4N6S
Molecular Weight426.44 g/mol
Exact Mass426.12
IUPAC Name1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESCCn1cc(CNC(=S)Nc2cnn(Cc3c(F)cc(F)c(F)c3F)c2)c(C)n1
InChIInChI=1S/C18H18F4N6S/c1-3-27-7-11(10(2)26-27)5-23-18(29)25-12-6-24-28(8-12)9-13-14(19)4-15(20)17(22)16(13)21/h4,6-8H,3,5,9H2,1-2H3,(H2,23,25,29)
InChIKeyLQCSZZVWRXOYJP-UHFFFAOYSA-N
XLogP3.50
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19343060
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19324958
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343653
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-methylphenyl)thiourea
CID 19324930
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343665
1-(2-methoxyphenyl)-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343619
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343667
4-chloro-1,3-dimethyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-5-carboxamide
CID 19476990
3-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19539860
1,3-bis[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445910
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-propylthiourea
CID 19324952
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343728

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea (CID 19343662) is 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea is CCn1cc(CNC(=S)Nc2cnn(Cc3c(F)cc(F)c(F)c3F)c2)c(C)n1.
What is the InChIKey of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is LQCSZZVWRXOYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N6S/c1-3-27-7-11(10(2)26-27)5-23-18(29)25-12-6-24-28(8-12)9-13-14(19)4-15(20)17(22)16(13)21/h4,6-8H,3,5,9H2,1-2H3,(H2,23,25,29).
What are the key properties of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea?
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 426.44 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19343662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).