1-methyl-3-[[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea

C11H15F3N6OS — CID 136786181

IUPAC1-methyl-3-[[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea
SMILESCNC(=S)NNC(=O)c1cnn2c1N[C@@H](C)C[C@@H]2C(F)(F)F
InChIInChI=1S/C11H15F3N6OS/c1-5-3-7(11(12,13)14)20-8(17-5)6(4-16-20)9(21)18-19-10(22)15-2/h4-5,7,17H,3H2,1-2H3,(H,18,21)(H2,15,19,22)/t5-,7+/m0/s1
InChIKeyGTRTXACPQUOIBX-CAHLUQPWSA-N
MW336.34 g/mol
LogP0.93
Rot. Bonds1

About 1-methyl-3-[[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea

1-methyl-3-[[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea (PubChem CID 136786181) has the molecular formula C11H15F3N6OS and a molecular weight of 336.34 g/mol. Its IUPAC name is 1-methyl-3-[[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea
PubChem CID136786181
Molecular FormulaC11H15F3N6OS
Molecular Weight336.34 g/mol
Exact Mass336.10
IUPAC Name1-methyl-3-[[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea
SMILESCNC(=S)NNC(=O)c1cnn2c1N[C@@H](C)C[C@@H]2C(F)(F)F
InChIInChI=1S/C11H15F3N6OS/c1-5-3-7(11(12,13)14)20-8(17-5)6(4-16-20)9(21)18-19-10(22)15-2/h4-5,7,17H,3H2,1-2H3,(H,18,21)(H2,15,19,22)/t5-,7+/m0/s1
InChIKeyGTRTXACPQUOIBX-CAHLUQPWSA-N
XLogP0.93
TPSA83.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Related Compounds

5-methyl-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136837911
1-(furan-2-ylmethyl)-3-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea
CID 136737217
1-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135895610
3-[5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]propan-1-ol
CID 136710312
(5S,7R)-N-tert-butyl-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136843490
(5R,7R)-N-tert-butyl-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136843491
(5R,7S)-5-(4-bromophenyl)-N-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136718754
(5S,7S)-5-(4-bromophenyl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1013662
(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 744120
5-(furan-2-yl)-N-propyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3133842
5-(furan-2-yl)-N-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135619777
(5R,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135726884

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea?
The IUPAC name of 1-methyl-3-[[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea (CID 136786181) is 1-methyl-3-[[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea.
What is the SMILES notation for 1-methyl-3-[[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea?
The canonical SMILES for 1-methyl-3-[[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea is CNC(=S)NNC(=O)c1cnn2c1N[C@@H](C)C[C@@H]2C(F)(F)F.
What is the InChIKey of 1-methyl-3-[[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea?
The InChIKey is GTRTXACPQUOIBX-CAHLUQPWSA-N. The full InChI is InChI=1S/C11H15F3N6OS/c1-5-3-7(11(12,13)14)20-8(17-5)6(4-16-20)9(21)18-19-10(22)15-2/h4-5,7,17H,3H2,1-2H3,(H,18,21)(H2,15,19,22)/t5-,7+/m0/s1.
What are the key properties of 1-methyl-3-[[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea?
1-methyl-3-[[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea has a molecular weight of 336.34 g/mol, XLogP of 0.93, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea is sourced from PubChem (CID 136786181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).