1-[3-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea

C18H17F3N6S — CID 101468376

IUPAC1-[3-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NCC(Cc2ccncc2)c2ncn[nH]2)c1
InChIInChI=1S/C18H17F3N6S/c19-18(20,21)14-2-1-3-15(9-14)26-17(28)23-10-13(16-24-11-25-27-16)8-12-4-6-22-7-5-12/h1-7,9,11,13H,8,10H2,(H2,23,26,28)(H,24,25,27)
InChIKeyITKRQCSDJGPWEU-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.53
Rot. Bonds6

About 1-[3-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[3-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 101468376) has the molecular formula C18H17F3N6S and a molecular weight of 406.44 g/mol. Its IUPAC name is 1-[3-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[3-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID101468376
Molecular FormulaC18H17F3N6S
Molecular Weight406.44 g/mol
Exact Mass406.12
IUPAC Name1-[3-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NCC(Cc2ccncc2)c2ncn[nH]2)c1
InChIInChI=1S/C18H17F3N6S/c19-18(20,21)14-2-1-3-15(9-14)26-17(28)23-10-13(16-24-11-25-27-16)8-12-4-6-22-7-5-12/h1-7,9,11,13H,8,10H2,(H2,23,26,28)(H,24,25,27)
InChIKeyITKRQCSDJGPWEU-UHFFFAOYSA-N
XLogP3.53
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2807300
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-[4-(pyridin-4-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10248635
N-ethyl-1-(1H-1,2,4-triazol-5-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 65360501
1-[3-(trifluoromethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652248
1-N-(pyridin-4-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109055233
1-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 7831866
1-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 3422914
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
N'-propan-2-yl-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboximidamide
CID 3421241
1-[3-(4-propan-2-ylphenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100756561
1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100672636

Frequently Asked Questions

What is the IUPAC name of 1-[3-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[3-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 101468376) is 1-[3-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[3-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[3-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cccc(NC(=S)NCC(Cc2ccncc2)c2ncn[nH]2)c1.
What is the InChIKey of 1-[3-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is ITKRQCSDJGPWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6S/c19-18(20,21)14-2-1-3-15(9-14)26-17(28)23-10-13(16-24-11-25-27-16)8-12-4-6-22-7-5-12/h1-7,9,11,13H,8,10H2,(H2,23,26,28)(H,24,25,27).
What are the key properties of 1-[3-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[3-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 406.44 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 101468376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).