1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea

C18H19ClF3N5OS — CID 155541966

IUPAC1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea
SMILESCOc1ccc(NC(=S)NC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cn1
InChIInChI=1S/C18H19ClF3N5OS/c1-28-15-3-2-13(10-23-15)26-17(29)25-12-4-6-27(7-5-12)16-14(19)8-11(9-24-16)18(20,21)22/h2-3,8-10,12H,4-7H2,1H3,(H2,25,26,29)
InChIKeyJOFXDRJXWKWLMW-UHFFFAOYSA-N
MW445.90 g/mol
LogP4.11
Rot. Bonds4

About 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea

1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea (PubChem CID 155541966) has the molecular formula C18H19ClF3N5OS and a molecular weight of 445.90 g/mol. Its IUPAC name is 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea
PubChem CID155541966
Molecular FormulaC18H19ClF3N5OS
Molecular Weight445.90 g/mol
Exact Mass445.10
IUPAC Name1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea
SMILESCOc1ccc(NC(=S)NC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cn1
InChIInChI=1S/C18H19ClF3N5OS/c1-28-15-3-2-13(10-23-15)26-17(29)25-12-4-6-27(7-5-12)16-14(19)8-11(9-24-16)18(20,21)22/h2-3,8-10,12H,4-7H2,1H3,(H2,25,26,29)
InChIKeyJOFXDRJXWKWLMW-UHFFFAOYSA-N
XLogP4.11
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea?
The IUPAC name of 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea (CID 155541966) is 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea.
What is the SMILES notation for 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea?
The canonical SMILES for 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea is COc1ccc(NC(=S)NC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cn1.
What is the InChIKey of 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea?
The InChIKey is JOFXDRJXWKWLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N5OS/c1-28-15-3-2-13(10-23-15)26-17(29)25-12-4-6-27(7-5-12)16-14(19)8-11(9-24-16)18(20,21)22/h2-3,8-10,12H,4-7H2,1H3,(H2,25,26,29).
What are the key properties of 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea?
1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea has a molecular weight of 445.90 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea is sourced from PubChem (CID 155541966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).