1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(oxolan-2-ylmethyl)thiourea

C12H14ClF3N4OS — CID 3480883

IUPAC1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESFC(F)(F)c1cnc(NNC(=S)NCC2CCCO2)c(Cl)c1
InChIInChI=1S/C12H14ClF3N4OS/c13-9-4-7(12(14,15)16)5-17-10(9)19-20-11(22)18-6-8-2-1-3-21-8/h4-5,8H,1-3,6H2,(H,17,19)(H2,18,20,22)
InChIKeyJVLJZPAHFYBXQY-UHFFFAOYSA-N
MW354.79 g/mol
LogP2.72
Rot. Bonds4

About 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(oxolan-2-ylmethyl)thiourea

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 3480883) has the molecular formula C12H14ClF3N4OS and a molecular weight of 354.79 g/mol. Its IUPAC name is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID3480883
Molecular FormulaC12H14ClF3N4OS
Molecular Weight354.79 g/mol
Exact Mass354.05
IUPAC Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESFC(F)(F)c1cnc(NNC(=S)NCC2CCCO2)c(Cl)c1
InChIInChI=1S/C12H14ClF3N4OS/c13-9-4-7(12(14,15)16)5-17-10(9)19-20-11(22)18-6-8-2-1-3-21-8/h4-5,8H,1-3,6H2,(H,17,19)(H2,18,20,22)
InChIKeyJVLJZPAHFYBXQY-UHFFFAOYSA-N
XLogP2.72
TPSA58.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(oxolan-2-ylmethyl)thiourea (CID 3480883) is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(oxolan-2-ylmethyl)thiourea is FC(F)(F)c1cnc(NNC(=S)NCC2CCCO2)c(Cl)c1.
What is the InChIKey of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is JVLJZPAHFYBXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N4OS/c13-9-4-7(12(14,15)16)5-17-10(9)19-20-11(22)18-6-8-2-1-3-21-8/h4-5,8H,1-3,6H2,(H,17,19)(H2,18,20,22).
What are the key properties of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 354.79 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3480883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).