1-(5-chloro-2-pyridinyl)-3-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]thiourea

C15H12ClF2N3S — CID 3001036

IUPAC1-(5-chloro-2-pyridinyl)-3-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]thiourea
SMILESFc1cccc(F)c1[C@H]1C[C@H]1NC(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C15H12ClF2N3S/c16-8-4-5-13(19-7-8)21-15(22)20-12-6-9(12)14-10(17)2-1-3-11(14)18/h1-5,7,9,12H,6H2,(H2,19,20,21,22)/t9-,12+/m0/s1
InChIKeyMLQMPUODICNZDI-JOYOIKCWSA-N
MW339.80 g/mol
LogP3.86
Rot. Bonds3

About 1-(5-chloro-2-pyridinyl)-3-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]thiourea

1-(5-chloro-2-pyridinyl)-3-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]thiourea (PubChem CID 3001036) has the molecular formula C15H12ClF2N3S and a molecular weight of 339.80 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-3-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-3-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]thiourea
PubChem CID3001036
Molecular FormulaC15H12ClF2N3S
Molecular Weight339.80 g/mol
Exact Mass339.04
IUPAC Name1-(5-chloro-2-pyridinyl)-3-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]thiourea
SMILESFc1cccc(F)c1[C@H]1C[C@H]1NC(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C15H12ClF2N3S/c16-8-4-5-13(19-7-8)21-15(22)20-12-6-9(12)14-10(17)2-1-3-11(14)18/h1-5,7,9,12H,6H2,(H2,19,20,21,22)/t9-,12+/m0/s1
InChIKeyMLQMPUODICNZDI-JOYOIKCWSA-N
XLogP3.86
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(5-chloro-2-pyridinyl)-3-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]thiourea?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]thiourea (CID 3001036) is 1-(5-chloro-2-pyridinyl)-3-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-3-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-3-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]thiourea is Fc1cccc(F)c1[C@H]1C[C@H]1NC(=S)Nc1ccc(Cl)cn1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-3-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]thiourea?
The InChIKey is MLQMPUODICNZDI-JOYOIKCWSA-N. The full InChI is InChI=1S/C15H12ClF2N3S/c16-8-4-5-13(19-7-8)21-15(22)20-12-6-9(12)14-10(17)2-1-3-11(14)18/h1-5,7,9,12H,6H2,(H2,19,20,21,22)/t9-,12+/m0/s1.
What are the key properties of 1-(5-chloro-2-pyridinyl)-3-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]thiourea?
1-(5-chloro-2-pyridinyl)-3-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]thiourea has a molecular weight of 339.80 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-3-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]thiourea is sourced from PubChem (CID 3001036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).