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

C18H22F5N5S — CID 19396978

IUPAC1-[3-(diethylamino)propyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESCCN(CC)CCCNC(=S)Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C18H22F5N5S/c1-3-27(4-2)8-5-7-24-18(29)25-12-6-9-28(26-12)10-11-13(19)15(21)17(23)16(22)14(11)20/h6,9H,3-5,7-8,10H2,1-2H3,(H2,24,25,26,29)
InChIKeyBWEVWIXVWWSCLZ-UHFFFAOYSA-N
MW435.47 g/mol
LogP3.65
Rot. Bonds9

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

1-[3-(diethylamino)propyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19396978) has the molecular formula C18H22F5N5S and a molecular weight of 435.47 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID19396978
Molecular FormulaC18H22F5N5S
Molecular Weight435.47 g/mol
Exact Mass435.15
IUPAC Name1-[3-(diethylamino)propyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESCCN(CC)CCCNC(=S)Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C18H22F5N5S/c1-3-27(4-2)8-5-7-24-18(29)25-12-6-9-28(26-12)10-11-13(19)15(21)17(23)16(22)14(11)20/h6,9H,3-5,7-8,10H2,1-2H3,(H2,24,25,26,29)
InChIKeyBWEVWIXVWWSCLZ-UHFFFAOYSA-N
XLogP3.65
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 53.65
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-[3-(diethylamino)propyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea (CID 19396978) is 1-[3-(diethylamino)propyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-[3-(diethylamino)propyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea is CCN(CC)CCCNC(=S)Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1.
What is the InChIKey of 1-[3-(diethylamino)propyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is BWEVWIXVWWSCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F5N5S/c1-3-27(4-2)8-5-7-24-18(29)25-12-6-9-28(26-12)10-11-13(19)15(21)17(23)16(22)14(11)20/h6,9H,3-5,7-8,10H2,1-2H3,(H2,24,25,26,29).
What are the key properties of 1-[3-(diethylamino)propyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
1-[3-(diethylamino)propyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 435.47 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19396978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).