1-methyl-3-[3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]thiourea

C10H14F3N5S — CID 20557863

IUPAC1-methyl-3-[3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]thiourea
SMILESCNC(=S)NCCCNc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C10H14F3N5S/c1-14-9(19)17-5-2-4-15-7-3-6-16-8(18-7)10(11,12)13/h3,6H,2,4-5H2,1H3,(H2,14,17,19)(H,15,16,18)
InChIKeyBYZQMQRMZRVUQK-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.39
Rot. Bonds5

About 1-methyl-3-[3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]thiourea

1-methyl-3-[3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]thiourea (PubChem CID 20557863) has the molecular formula C10H14F3N5S and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-methyl-3-[3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]thiourea
PubChem CID20557863
Molecular FormulaC10H14F3N5S
Molecular Weight293.32 g/mol
Exact Mass293.09
IUPAC Name1-methyl-3-[3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]thiourea
SMILESCNC(=S)NCCCNc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C10H14F3N5S/c1-14-9(19)17-5-2-4-15-7-3-6-16-8(18-7)10(11,12)13/h3,6H,2,4-5H2,1H3,(H2,14,17,19)(H,15,16,18)
InChIKeyBYZQMQRMZRVUQK-UHFFFAOYSA-N
XLogP1.39
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methyl-3-[3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]thiourea?
The IUPAC name of 1-methyl-3-[3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]thiourea (CID 20557863) is 1-methyl-3-[3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]thiourea.
What is the SMILES notation for 1-methyl-3-[3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]thiourea?
The canonical SMILES for 1-methyl-3-[3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]thiourea is CNC(=S)NCCCNc1ccnc(C(F)(F)F)n1.
What is the InChIKey of 1-methyl-3-[3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]thiourea?
The InChIKey is BYZQMQRMZRVUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5S/c1-14-9(19)17-5-2-4-15-7-3-6-16-8(18-7)10(11,12)13/h3,6H,2,4-5H2,1H3,(H2,14,17,19)(H,15,16,18).
What are the key properties of 1-methyl-3-[3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]thiourea?
1-methyl-3-[3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]thiourea has a molecular weight of 293.32 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]thiourea is sourced from PubChem (CID 20557863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).