1-(2-methoxyethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea

C14H13F5N4OS — CID 19397013

IUPAC1-(2-methoxyethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESCOCCNC(=S)Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C14H13F5N4OS/c1-24-5-3-20-14(25)21-8-2-4-23(22-8)6-7-9(15)11(17)13(19)12(18)10(7)16/h2,4H,3,5-6H2,1H3,(H2,20,21,22,25)
InChIKeyJJGYEQYLAZHYCE-UHFFFAOYSA-N
MW380.34 g/mol
LogP2.56
Rot. Bonds6

About 1-(2-methoxyethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea

1-(2-methoxyethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19397013) has the molecular formula C14H13F5N4OS and a molecular weight of 380.34 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID19397013
Molecular FormulaC14H13F5N4OS
Molecular Weight380.34 g/mol
Exact Mass380.07
IUPAC Name1-(2-methoxyethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESCOCCNC(=S)Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C14H13F5N4OS/c1-24-5-3-20-14(25)21-8-2-4-23(22-8)6-7-9(15)11(17)13(19)12(18)10(7)16/h2,4H,3,5-6H2,1H3,(H2,20,21,22,25)
InChIKeyJJGYEQYLAZHYCE-UHFFFAOYSA-N
XLogP2.56
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-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-[3-(diethylamino)propyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19396978
1-(2,3-dimethylphenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19396989
1-(4-nitrophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 4771199
3,4-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286906
1-(2-methoxyphenyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395319
3-methoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286725
1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea
CID 17374630
N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 4770357
4-ethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286726
1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395194
2-chloro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286709
4-(difluoromethoxy)-3-methoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286821

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea (CID 19397013) is 1-(2-methoxyethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea is COCCNC(=S)Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is JJGYEQYLAZHYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F5N4OS/c1-24-5-3-20-14(25)21-8-2-4-23(22-8)6-7-9(15)11(17)13(19)12(18)10(7)16/h2,4H,3,5-6H2,1H3,(H2,20,21,22,25).
What are the key properties of 1-(2-methoxyethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
1-(2-methoxyethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 380.34 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19397013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).