1-[amino-(4-propan-2-yl-2-pyridinyl)methylidene]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea

C16H16F3N5S — CID 172764645

IUPAC1-[amino-(4-propan-2-yl-2-pyridinyl)methylidene]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea
SMILESCC(C)c1ccnc(C(N)=NC(=S)Nc2ncccc2C(F)(F)F)c1
InChIInChI=1S/C16H16F3N5S/c1-9(2)10-5-7-21-12(8-10)13(20)23-15(25)24-14-11(16(17,18)19)4-3-6-22-14/h3-9H,1-2H3,(H3,20,22,23,24,25)
InChIKeyMDMXHSLLISAFMF-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.72
Rot. Bonds3

About 1-[amino-(4-propan-2-yl-2-pyridinyl)methylidene]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea

1-[amino-(4-propan-2-yl-2-pyridinyl)methylidene]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea (PubChem CID 172764645) has the molecular formula C16H16F3N5S and a molecular weight of 367.40 g/mol. Its IUPAC name is 1-[amino-(4-propan-2-yl-2-pyridinyl)methylidene]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea.

Molecular Properties

Compound Name1-[amino-(4-propan-2-yl-2-pyridinyl)methylidene]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea
PubChem CID172764645
Molecular FormulaC16H16F3N5S
Molecular Weight367.40 g/mol
Exact Mass367.11
IUPAC Name1-[amino-(4-propan-2-yl-2-pyridinyl)methylidene]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea
SMILESCC(C)c1ccnc(C(N)=NC(=S)Nc2ncccc2C(F)(F)F)c1
InChIInChI=1S/C16H16F3N5S/c1-9(2)10-5-7-21-12(8-10)13(20)23-15(25)24-14-11(16(17,18)19)4-3-6-22-14/h3-9H,1-2H3,(H3,20,22,23,24,25)
InChIKeyMDMXHSLLISAFMF-UHFFFAOYSA-N
XLogP3.72
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1Z)-1-[amino-(4-propan-2-yl-2-pyridinyl)methylidene]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea
CID 155230698
(1Z)-1-[amino-[5-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]methylidene]-3-[3-(dimethylamino)-2-pyridinyl]thiourea
CID 155230636
tert-butyl N-[6-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate
CID 172799357
N'-(methylamino)-4-propan-2-ylpyridine-2-carboximidamide
CID 142419706
tert-butyl N-[2-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-4-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate
CID 175891781
1-(3-propan-2-ylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111073182
methyl 2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]pyridine-3-carboxylate
CID 172734746
(1Z)-1-[amino-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]methylidene]-3-(3-methyl-2-pyridinyl)thiourea
CID 155230163
4-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyridine-2-carboxamide
CID 133313933
N-(3,3-dimethylbutan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 104828787
N-(4-methylpent-1-yn-3-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 114202638
1-butan-2-yl-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 110920589

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(4-propan-2-yl-2-pyridinyl)methylidene]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea?
The IUPAC name of 1-[amino-(4-propan-2-yl-2-pyridinyl)methylidene]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea (CID 172764645) is 1-[amino-(4-propan-2-yl-2-pyridinyl)methylidene]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea.
What is the SMILES notation for 1-[amino-(4-propan-2-yl-2-pyridinyl)methylidene]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea?
The canonical SMILES for 1-[amino-(4-propan-2-yl-2-pyridinyl)methylidene]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea is CC(C)c1ccnc(C(N)=NC(=S)Nc2ncccc2C(F)(F)F)c1.
What is the InChIKey of 1-[amino-(4-propan-2-yl-2-pyridinyl)methylidene]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea?
The InChIKey is MDMXHSLLISAFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5S/c1-9(2)10-5-7-21-12(8-10)13(20)23-15(25)24-14-11(16(17,18)19)4-3-6-22-14/h3-9H,1-2H3,(H3,20,22,23,24,25).
What are the key properties of 1-[amino-(4-propan-2-yl-2-pyridinyl)methylidene]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea?
1-[amino-(4-propan-2-yl-2-pyridinyl)methylidene]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea has a molecular weight of 367.40 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(4-propan-2-yl-2-pyridinyl)methylidene]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea is sourced from PubChem (CID 172764645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).