1-[[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea

C13H14ClF3N6O2S — CID 1474109

IUPAC1-[[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)C1=NO[C@H](CNc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C13H14ClF3N6O2S/c1-18-12(26)22-21-11(24)9-3-7(25-23-9)5-20-10-8(14)2-6(4-19-10)13(15,16)17/h2,4,7H,3,5H2,1H3,(H,19,20)(H,21,24)(H2,18,22,26)/t7-/m0/s1
InChIKeyIMGKCKLJCFVGQH-ZETCQYMHSA-N
MW410.81 g/mol
LogP1.44
Rot. Bonds4

About 1-[[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea

1-[[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea (PubChem CID 1474109) has the molecular formula C13H14ClF3N6O2S and a molecular weight of 410.81 g/mol. Its IUPAC name is 1-[[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea
PubChem CID1474109
Molecular FormulaC13H14ClF3N6O2S
Molecular Weight410.81 g/mol
Exact Mass410.05
IUPAC Name1-[[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)C1=NO[C@H](CNc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C13H14ClF3N6O2S/c1-18-12(26)22-21-11(24)9-3-7(25-23-9)5-20-10-8(14)2-6(4-19-10)13(15,16)17/h2,4,7H,3,5H2,1H3,(H,19,20)(H,21,24)(H2,18,22,26)/t7-/m0/s1
InChIKeyIMGKCKLJCFVGQH-ZETCQYMHSA-N
XLogP1.44
TPSA99.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.81
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-[[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea?
The IUPAC name of 1-[[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea (CID 1474109) is 1-[[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea?
The canonical SMILES for 1-[[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea is CNC(=S)NNC(=O)C1=NO[C@H](CNc2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of 1-[[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea?
The InChIKey is IMGKCKLJCFVGQH-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H14ClF3N6O2S/c1-18-12(26)22-21-11(24)9-3-7(25-23-9)5-20-10-8(14)2-6(4-19-10)13(15,16)17/h2,4,7H,3,5H2,1H3,(H,19,20)(H,21,24)(H2,18,22,26)/t7-/m0/s1.
What are the key properties of 1-[[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea?
1-[[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea has a molecular weight of 410.81 g/mol, XLogP of 1.44, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea is sourced from PubChem (CID 1474109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).