1-methyl-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea

C17H19F3N6S — CID 2741788

IUPAC1-methyl-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea
SMILESCNC(=S)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1
InChIInChI=1S/C17H19F3N6S/c1-21-16(27)24-13-3-5-15(23-11-13)26-8-6-25(7-9-26)14-4-2-12(10-22-14)17(18,19)20/h2-5,10-11H,6-9H2,1H3,(H2,21,24,27)
InChIKeyIUOUWXVONQXGMI-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.74
Rot. Bonds3

About 1-methyl-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea

1-methyl-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea (PubChem CID 2741788) has the molecular formula C17H19F3N6S and a molecular weight of 396.44 g/mol. Its IUPAC name is 1-methyl-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea
PubChem CID2741788
Molecular FormulaC17H19F3N6S
Molecular Weight396.44 g/mol
Exact Mass396.13
IUPAC Name1-methyl-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea
SMILESCNC(=S)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1
InChIInChI=1S/C17H19F3N6S/c1-21-16(27)24-13-3-5-15(23-11-13)26-8-6-25(7-9-26)14-4-2-12(10-22-14)17(18,19)20/h2-5,10-11H,6-9H2,1H3,(H2,21,24,27)
InChIKeyIUOUWXVONQXGMI-UHFFFAOYSA-N
XLogP2.74
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Jnj-17203212
CID 11339118
1-[3-(Trifluoromethyl)pyridin-2-yl]piperazine
CID 2777786
N-{6-[3-(Piperazin-1-Yl)phenyl]pyridin-2-Yl}-4-(Trifluoromethyl)pyridin-2-Amine
CID 56947354
1-(4-Methylpyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 848971
N-[4-(Trifluoromethyl)phenyl]-N-[1-[5-(Trifluoromethyl)pyridin-2-Yl]piperidin-4-Yl]pyridin-3-Amine
CID 71720883
N-(2-pyridinyl)-N'-(3-pyridinyl)thiourea
CID 2766576
Thiourea, N-(2-(1-(phenylmethyl)-4-piperidinyl)ethyl)-N'-2-pyridinyl-
CID 3073135
N-(4,6-dimethyl-2-pyridinyl)-4-(4-pyridinyl)-1-piperazinecarbothioamide
CID 49853203
N-(4-methylpyridin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 4566836
Nct-502
CID 49853368
N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)ethyl)pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine
CID 91808031
4-Methyl-6-(2-(5-(4-Methylpiperazin-1-Yl)pyridin-3-Yl)ethyl)pyridin-2-Amine
CID 119057273

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea?
The IUPAC name of 1-methyl-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea (CID 2741788) is 1-methyl-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea.
What is the SMILES notation for 1-methyl-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea?
The canonical SMILES for 1-methyl-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea is CNC(=S)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1.
What is the InChIKey of 1-methyl-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea?
The InChIKey is IUOUWXVONQXGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6S/c1-21-16(27)24-13-3-5-15(23-11-13)26-8-6-25(7-9-26)14-4-2-12(10-22-14)17(18,19)20/h2-5,10-11H,6-9H2,1H3,(H2,21,24,27).
What are the key properties of 1-methyl-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea?
1-methyl-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea has a molecular weight of 396.44 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]thiourea is sourced from PubChem (CID 2741788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).