3-[5-[(2,5-difluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-isocyano-1-methylthiourea

C17H15F2N7S — CID 162355198

IUPAC3-[5-[(2,5-difluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-isocyano-1-methylthiourea
SMILES[C-]#[N+]N(C)C(=S)Nc1cnn2ccc(N(C)Cc3cc(F)ccc3F)nc12
InChIInChI=1S/C17H15F2N7S/c1-20-25(3)17(27)22-14-9-21-26-7-6-15(23-16(14)26)24(2)10-11-8-12(18)4-5-13(11)19/h4-9H,10H2,2-3H3,(H,22,27)
InChIKeyNKYINXHALLDHEY-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.11
Rot. Bonds4

About 3-[5-[(2,5-difluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-isocyano-1-methylthiourea

3-[5-[(2,5-difluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-isocyano-1-methylthiourea (PubChem CID 162355198) has the molecular formula C17H15F2N7S and a molecular weight of 387.42 g/mol. Its IUPAC name is 3-[5-[(2,5-difluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-isocyano-1-methylthiourea.

Molecular Properties

Compound Name3-[5-[(2,5-difluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-isocyano-1-methylthiourea
PubChem CID162355198
Molecular FormulaC17H15F2N7S
Molecular Weight387.42 g/mol
Exact Mass387.11
IUPAC Name3-[5-[(2,5-difluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-isocyano-1-methylthiourea
SMILES[C-]#[N+]N(C)C(=S)Nc1cnn2ccc(N(C)Cc3cc(F)ccc3F)nc12
InChIInChI=1S/C17H15F2N7S/c1-20-25(3)17(27)22-14-9-21-26-7-6-15(23-16(14)26)24(2)10-11-8-12(18)4-5-13(11)19/h4-9H,10H2,2-3H3,(H,22,27)
InChIKeyNKYINXHALLDHEY-UHFFFAOYSA-N
XLogP3.11
TPSA53.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 3-[5-[(2,5-difluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-isocyano-1-methylthiourea?
The IUPAC name of 3-[5-[(2,5-difluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-isocyano-1-methylthiourea (CID 162355198) is 3-[5-[(2,5-difluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-isocyano-1-methylthiourea.
What is the SMILES notation for 3-[5-[(2,5-difluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-isocyano-1-methylthiourea?
The canonical SMILES for 3-[5-[(2,5-difluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-isocyano-1-methylthiourea is [C-]#[N+]N(C)C(=S)Nc1cnn2ccc(N(C)Cc3cc(F)ccc3F)nc12.
What is the InChIKey of 3-[5-[(2,5-difluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-isocyano-1-methylthiourea?
The InChIKey is NKYINXHALLDHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N7S/c1-20-25(3)17(27)22-14-9-21-26-7-6-15(23-16(14)26)24(2)10-11-8-12(18)4-5-13(11)19/h4-9H,10H2,2-3H3,(H,22,27).
What are the key properties of 3-[5-[(2,5-difluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-isocyano-1-methylthiourea?
3-[5-[(2,5-difluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-isocyano-1-methylthiourea has a molecular weight of 387.42 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2,5-difluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-isocyano-1-methylthiourea is sourced from PubChem (CID 162355198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).