1-[3-(diethylamino)propyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea

C16H28F3N5S — CID 19334195

IUPAC1-[3-(diethylamino)propyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCCN(CC)CCCNC(=S)NCCCn1nc(C(F)(F)F)cc1C
InChIInChI=1S/C16H28F3N5S/c1-4-23(5-2)10-6-8-20-15(25)21-9-7-11-24-13(3)12-14(22-24)16(17,18)19/h12H,4-11H2,1-3H3,(H2,20,21,25)
InChIKeyQAUFDQNCMCBEHD-UHFFFAOYSA-N
MW379.50 g/mol
LogP2.80
Rot. Bonds10

About 1-[3-(diethylamino)propyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea

1-[3-(diethylamino)propyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (PubChem CID 19334195) has the molecular formula C16H28F3N5S and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
PubChem CID19334195
Molecular FormulaC16H28F3N5S
Molecular Weight379.50 g/mol
Exact Mass379.20
IUPAC Name1-[3-(diethylamino)propyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCCN(CC)CCCNC(=S)NCCCn1nc(C(F)(F)F)cc1C
InChIInChI=1S/C16H28F3N5S/c1-4-23(5-2)10-6-8-20-15(25)21-9-7-11-24-13(3)12-14(22-24)16(17,18)19/h12H,4-11H2,1-3H3,(H2,20,21,25)
InChIKeyQAUFDQNCMCBEHD-UHFFFAOYSA-N
XLogP2.80
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(5-Methyl-3-trifluoromethyl-pyrazol-1-yl)-propylamine
CID 7018524
3-(3,5-Dimethyl-1H-pyrazol-1-yl)-N-methylpropan-1-amine
CID 23006131
1-(1-Ethyl-3,5-dimethylpyrazol-4-yl)-3-prop-2-enylthiourea
CID 2205947
4-(2-methylpropyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 843430
4H-[1,2,4]Triazole-3-thiol, 5-(3-difluoromethyl-5-methylpyrazol-1-ylmethyl)-4-ethyl-
CID 6426053
{2-methyl-3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}amine
CID 19615492
1-{[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl}piperazine
CID 25248516
1-[5-Methyl-3-(trifluoromethyl)pyrazol-1-yl]propane-2-thione
CID 57742207
N'-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]ethane-1,2-diamine
CID 70458228
N'-[[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]ethane-1,2-diamine
CID 70458359
1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N,N'-di(propan-2-yl)methanediamine
CID 118360210
4-[5-Methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine
CID 139944590

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The IUPAC name of 1-[3-(diethylamino)propyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (CID 19334195) is 1-[3-(diethylamino)propyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The canonical SMILES for 1-[3-(diethylamino)propyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is CCN(CC)CCCNC(=S)NCCCn1nc(C(F)(F)F)cc1C.
What is the InChIKey of 1-[3-(diethylamino)propyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The InChIKey is QAUFDQNCMCBEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3N5S/c1-4-23(5-2)10-6-8-20-15(25)21-9-7-11-24-13(3)12-14(22-24)16(17,18)19/h12H,4-11H2,1-3H3,(H2,20,21,25).
What are the key properties of 1-[3-(diethylamino)propyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
1-[3-(diethylamino)propyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea has a molecular weight of 379.50 g/mol, XLogP of 2.80, 10 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-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is sourced from PubChem (CID 19334195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).