1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)thiourea

C11H12F3N5S2 — CID 21279752

IUPAC1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)thiourea
SMILESN#CCCCSc1nccc(NC(=S)NCC(F)(F)F)n1
InChIInChI=1S/C11H12F3N5S2/c12-11(13,14)7-17-9(20)18-8-3-5-16-10(19-8)21-6-2-1-4-15/h3,5H,1-2,6-7H2,(H2,16,17,18,19,20)
InChIKeyMHAKCHRESXGCOM-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.72
Rot. Bonds6

About 1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)thiourea

1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)thiourea (PubChem CID 21279752) has the molecular formula C11H12F3N5S2 and a molecular weight of 335.38 g/mol. Its IUPAC name is 1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)thiourea.

Molecular Properties

Compound Name1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)thiourea
PubChem CID21279752
Molecular FormulaC11H12F3N5S2
Molecular Weight335.38 g/mol
Exact Mass335.05
IUPAC Name1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)thiourea
SMILESN#CCCCSc1nccc(NC(=S)NCC(F)(F)F)n1
InChIInChI=1S/C11H12F3N5S2/c12-11(13,14)7-17-9(20)18-8-3-5-16-10(19-8)21-6-2-1-4-15/h3,5H,1-2,6-7H2,(H2,16,17,18,19,20)
InChIKeyMHAKCHRESXGCOM-UHFFFAOYSA-N
XLogP2.72
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)thiourea?
The IUPAC name of 1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)thiourea (CID 21279752) is 1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)thiourea.
What is the SMILES notation for 1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)thiourea?
The canonical SMILES for 1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)thiourea is N#CCCCSc1nccc(NC(=S)NCC(F)(F)F)n1.
What is the InChIKey of 1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)thiourea?
The InChIKey is MHAKCHRESXGCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5S2/c12-11(13,14)7-17-9(20)18-8-3-5-16-10(19-8)21-6-2-1-4-15/h3,5H,1-2,6-7H2,(H2,16,17,18,19,20).
What are the key properties of 1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)thiourea?
1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)thiourea has a molecular weight of 335.38 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-cyanopropylsulfanyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)thiourea is sourced from PubChem (CID 21279752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).