(1Z)-1-[amino-[5-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]methylidene]-3-[3-(dimethylamino)-2-pyridinyl]thiourea

C18H21F3N6OS — CID 155230636

IUPAC(1Z)-1-[amino-[5-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]methylidene]-3-[3-(dimethylamino)-2-pyridinyl]thiourea
SMILESCC(C)Oc1cnc(/C(N)=N/C(=S)Nc2ncccc2N(C)C)cc1C(F)(F)F
InChIInChI=1S/C18H21F3N6OS/c1-10(2)28-14-9-24-12(8-11(14)18(19,20)21)15(22)25-17(29)26-16-13(27(3)4)6-5-7-23-16/h5-10H,1-4H3,(H3,22,23,25,26,29)
InChIKeyRVZPSESOPTVJSX-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.45
Rot. Bonds5

About (1Z)-1-[amino-[5-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]methylidene]-3-[3-(dimethylamino)-2-pyridinyl]thiourea

(1Z)-1-[amino-[5-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]methylidene]-3-[3-(dimethylamino)-2-pyridinyl]thiourea (PubChem CID 155230636) has the molecular formula C18H21F3N6OS and a molecular weight of 426.47 g/mol. Its IUPAC name is (1Z)-1-[amino-[5-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]methylidene]-3-[3-(dimethylamino)-2-pyridinyl]thiourea.

Molecular Properties

Compound Name(1Z)-1-[amino-[5-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]methylidene]-3-[3-(dimethylamino)-2-pyridinyl]thiourea
PubChem CID155230636
Molecular FormulaC18H21F3N6OS
Molecular Weight426.47 g/mol
Exact Mass426.14
IUPAC Name(1Z)-1-[amino-[5-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]methylidene]-3-[3-(dimethylamino)-2-pyridinyl]thiourea
SMILESCC(C)Oc1cnc(/C(N)=N/C(=S)Nc2ncccc2N(C)C)cc1C(F)(F)F
InChIInChI=1S/C18H21F3N6OS/c1-10(2)28-14-9-24-12(8-11(14)18(19,20)21)15(22)25-17(29)26-16-13(27(3)4)6-5-7-23-16/h5-10H,1-4H3,(H3,22,23,25,26,29)
InChIKeyRVZPSESOPTVJSX-UHFFFAOYSA-N
XLogP3.45
TPSA88.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[amino-(4-propan-2-yl-2-pyridinyl)methylidene]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea
CID 172764645
(1Z)-1-[amino-(4-propan-2-yl-2-pyridinyl)methylidene]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea
CID 155230698
tert-butyl N-[6-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate
CID 172799357
tert-butyl N-[2-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-4-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate
CID 175891781
methyl 2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]pyridine-3-carboxylate
CID 172734746
tert-butyl N-[2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(difluoromethyl)-3-pyridinyl]-N-methylcarbamate
CID 172682672
tert-butyl 4-[N'-[[3-(dimethylamino)-2-pyridinyl]carbamothioyl]carbamimidoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 172753368
[6-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate
CID 155230175
3-propan-2-yloxy-N-(2,2,3,3-tetrafluoropropyl)pyridin-2-amine
CID 114169605
3-propan-2-yloxy-2-(2,2,2-trifluoroethoxy)pyridine
CID 164741273
methyl 2-[[5-(1-iminopropan-2-yloxy)-4-(trifluoromethyl)-2-pyridinyl]methylcarbamothioylamino]pyridine-3-carboxylate
CID 155632112
(1Z)-1-[amino-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]methylidene]-3-(3-methyl-2-pyridinyl)thiourea
CID 155230163

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[amino-[5-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]methylidene]-3-[3-(dimethylamino)-2-pyridinyl]thiourea?
The IUPAC name of (1Z)-1-[amino-[5-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]methylidene]-3-[3-(dimethylamino)-2-pyridinyl]thiourea (CID 155230636) is (1Z)-1-[amino-[5-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]methylidene]-3-[3-(dimethylamino)-2-pyridinyl]thiourea.
What is the SMILES notation for (1Z)-1-[amino-[5-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]methylidene]-3-[3-(dimethylamino)-2-pyridinyl]thiourea?
The canonical SMILES for (1Z)-1-[amino-[5-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]methylidene]-3-[3-(dimethylamino)-2-pyridinyl]thiourea is CC(C)Oc1cnc(/C(N)=N/C(=S)Nc2ncccc2N(C)C)cc1C(F)(F)F.
What is the InChIKey of (1Z)-1-[amino-[5-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]methylidene]-3-[3-(dimethylamino)-2-pyridinyl]thiourea?
The InChIKey is RVZPSESOPTVJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6OS/c1-10(2)28-14-9-24-12(8-11(14)18(19,20)21)15(22)25-17(29)26-16-13(27(3)4)6-5-7-23-16/h5-10H,1-4H3,(H3,22,23,25,26,29).
What are the key properties of (1Z)-1-[amino-[5-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]methylidene]-3-[3-(dimethylamino)-2-pyridinyl]thiourea?
(1Z)-1-[amino-[5-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]methylidene]-3-[3-(dimethylamino)-2-pyridinyl]thiourea has a molecular weight of 426.47 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[amino-[5-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]methylidene]-3-[3-(dimethylamino)-2-pyridinyl]thiourea is sourced from PubChem (CID 155230636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).