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

C12H20F3N5OS — CID 19445990

IUPAC1-[3-(dimethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
SMILESCN(C)CCCNC(=S)Nc1cnn(COCC(F)(F)F)c1
InChIInChI=1S/C12H20F3N5OS/c1-19(2)5-3-4-16-11(22)18-10-6-17-20(7-10)9-21-8-12(13,14)15/h6-7H,3-5,8-9H2,1-2H3,(H2,16,18,22)
InChIKeyVKLTZBMMCMMVQA-UHFFFAOYSA-N
MW339.39 g/mol
LogP1.66
Rot. Bonds8

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

1-[3-(dimethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea (PubChem CID 19445990) has the molecular formula C12H20F3N5OS and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
PubChem CID19445990
Molecular FormulaC12H20F3N5OS
Molecular Weight339.39 g/mol
Exact Mass339.13
IUPAC Name1-[3-(dimethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
SMILESCN(C)CCCNC(=S)Nc1cnn(COCC(F)(F)F)c1
InChIInChI=1S/C12H20F3N5OS/c1-19(2)5-3-4-16-11(22)18-10-6-17-20(7-10)9-21-8-12(13,14)15/h6-7H,3-5,8-9H2,1-2H3,(H2,16,18,22)
InChIKeyVKLTZBMMCMMVQA-UHFFFAOYSA-N
XLogP1.66
TPSA54.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.66
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

(1-methyl-1H-pyrazol-4-yl)thiourea
CID 43535092
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-(Oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19445986
1-(3-Methoxypropyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19445989
1-[3-(Diethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19445991
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea (CID 19445990) is 1-[3-(dimethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea is CN(C)CCCNC(=S)Nc1cnn(COCC(F)(F)F)c1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The InChIKey is VKLTZBMMCMMVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N5OS/c1-19(2)5-3-4-16-11(22)18-10-6-17-20(7-10)9-21-8-12(13,14)15/h6-7H,3-5,8-9H2,1-2H3,(H2,16,18,22).
What are the key properties of 1-[3-(dimethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
1-[3-(dimethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea has a molecular weight of 339.39 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 19445990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).