1-[3-(diethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea

C14H24F3N5OS — CID 19445991

IUPAC1-[3-(diethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
SMILESCCN(CC)CCCNC(=S)Nc1cnn(COCC(F)(F)F)c1
InChIInChI=1S/C14H24F3N5OS/c1-3-21(4-2)7-5-6-18-13(24)20-12-8-19-22(9-12)11-23-10-14(15,16)17/h8-9H,3-7,10-11H2,1-2H3,(H2,18,20,24)
InChIKeyMCDNQVQBFXREQH-UHFFFAOYSA-N
MW367.44 g/mol
LogP2.44
Rot. Bonds10

About 1-[3-(diethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea

1-[3-(diethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea (PubChem CID 19445991) has the molecular formula C14H24F3N5OS and a molecular weight of 367.44 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
PubChem CID19445991
Molecular FormulaC14H24F3N5OS
Molecular Weight367.44 g/mol
Exact Mass367.17
IUPAC Name1-[3-(diethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
SMILESCCN(CC)CCCNC(=S)Nc1cnn(COCC(F)(F)F)c1
InChIInChI=1S/C14H24F3N5OS/c1-3-21(4-2)7-5-6-18-13(24)20-12-8-19-22(9-12)11-23-10-14(15,16)17/h8-9H,3-7,10-11H2,1-2H3,(H2,18,20,24)
InChIKeyMCDNQVQBFXREQH-UHFFFAOYSA-N
XLogP2.44
TPSA54.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-ethyl-1H-pyrazol-4-yl)-N'-(2,2,2-trifluoroethyl)urea
CID 74237317
1-propan-2-yl-3-{1-[(2,2,2-trifluoroethoxy)methyl]-1H-pyrazol-4-yl}thiourea
CID 19583413
1-ethyl-3-{1-[(2,2,2-trifluoroethoxy)methyl]-1H-pyrazol-4-yl}thiourea
CID 19583421
1-(3-Methoxypropyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19445989
1-[3-(Dimethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19445990
1-(2-Methylpropyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19445993
1-Butyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19445996
1-(3-Ethoxypropyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19446001
1-Butan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19446002
1-Propyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19446006
1-Methyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19446010
1-[(1-Ethylpyrazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19446022

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-[3-(diethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea (CID 19445991) is 1-[3-(diethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-[3-(diethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea is CCN(CC)CCCNC(=S)Nc1cnn(COCC(F)(F)F)c1.
What is the InChIKey of 1-[3-(diethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The InChIKey is MCDNQVQBFXREQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N5OS/c1-3-21(4-2)7-5-6-18-13(24)20-12-8-19-22(9-12)11-23-10-14(15,16)17/h8-9H,3-7,10-11H2,1-2H3,(H2,18,20,24).
What are the key properties of 1-[3-(diethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
1-[3-(diethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea has a molecular weight of 367.44 g/mol, XLogP of 2.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 19445991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).