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

C14H24F3N5S — CID 19334194

IUPAC1-[3-(dimethylamino)propyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=S)NCCCN(C)C
InChIInChI=1S/C14H24F3N5S/c1-11-10-12(14(15,16)17)20-22(11)9-5-7-19-13(23)18-6-4-8-21(2)3/h10H,4-9H2,1-3H3,(H2,18,19,23)
InChIKeyDYBACIOUWQZXRY-UHFFFAOYSA-N
MW351.44 g/mol
LogP2.02
Rot. Bonds8

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

1-[3-(dimethylamino)propyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (PubChem CID 19334194) has the molecular formula C14H24F3N5S and a molecular weight of 351.44 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
PubChem CID19334194
Molecular FormulaC14H24F3N5S
Molecular Weight351.44 g/mol
Exact Mass351.17
IUPAC Name1-[3-(dimethylamino)propyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=S)NCCCN(C)C
InChIInChI=1S/C14H24F3N5S/c1-11-10-12(14(15,16)17)20-22(11)9-5-7-19-13(23)18-6-4-8-21(2)3/h10H,4-9H2,1-3H3,(H2,18,19,23)
InChIKeyDYBACIOUWQZXRY-UHFFFAOYSA-N
XLogP2.02
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.02
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (CID 19334194) is 1-[3-(dimethylamino)propyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is Cc1cc(C(F)(F)F)nn1CCCNC(=S)NCCCN(C)C.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The InChIKey is DYBACIOUWQZXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N5S/c1-11-10-12(14(15,16)17)20-22(11)9-5-7-19-13(23)18-6-4-8-21(2)3/h10H,4-9H2,1-3H3,(H2,18,19,23).
What are the key properties of 1-[3-(dimethylamino)propyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
1-[3-(dimethylamino)propyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea has a molecular weight of 351.44 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is sourced from PubChem (CID 19334194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).