[(5S)-2-oxo-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea

C13H14N6O2S — CID 87951002

IUPAC[(5S)-2-oxo-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea
SMILESNC(=S)NC[C@H]1CN(c2ccc(-n3cncn3)cc2)C(=O)O1
InChIInChI=1S/C13H14N6O2S/c14-12(22)16-5-11-6-18(13(20)21-11)9-1-3-10(4-2-9)19-8-15-7-17-19/h1-4,7-8,11H,5-6H2,(H3,14,16,22)/t11-/m0/s1
InChIKeyINLSMIZFVBPRNN-NSHDSACASA-N
MW318.36 g/mol
LogP0.43
Rot. Bonds4

About [(5S)-2-oxo-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea

[(5S)-2-oxo-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea (PubChem CID 87951002) has the molecular formula C13H14N6O2S and a molecular weight of 318.36 g/mol. Its IUPAC name is [(5S)-2-oxo-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea.

Molecular Properties

Compound Name[(5S)-2-oxo-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea
PubChem CID87951002
Molecular FormulaC13H14N6O2S
Molecular Weight318.36 g/mol
Exact Mass318.09
IUPAC Name[(5S)-2-oxo-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea
SMILESNC(=S)NC[C@H]1CN(c2ccc(-n3cncn3)cc2)C(=O)O1
InChIInChI=1S/C13H14N6O2S/c14-12(22)16-5-11-6-18(13(20)21-11)9-1-3-10(4-2-9)19-8-15-7-17-19/h1-4,7-8,11H,5-6H2,(H3,14,16,22)/t11-/m0/s1
InChIKeyINLSMIZFVBPRNN-NSHDSACASA-N
XLogP0.43
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-3-(4-pyridin-4-ylphenyl)-1,3-oxazolidin-5-yl]methylthiourea
CID 85054920
[(5S)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 141073578
5-(aminomethyl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 22943658
N-[[3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide;hydrochloride
CID 142686777
N-[[(5S)-3-[3,5-difluoro-4-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 11510243
5-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,3-dihydroindole-1-carboxylic acid
CID 91285612
[3-[3-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 21026244
N-[[(5S)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-naphthalen-2-yl-4-oxobutanamide
CID 6482331
[3-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 20616657
O-methyl N-[[3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 75095692
4-(4-acetamidophenyl)-N-[[(5S)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxobutanamide
CID 6482333
N-[[3-(4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide
CID 16920543

Frequently Asked Questions

What is the IUPAC name of [(5S)-2-oxo-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea?
The IUPAC name of [(5S)-2-oxo-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea (CID 87951002) is [(5S)-2-oxo-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea.
What is the SMILES notation for [(5S)-2-oxo-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea?
The canonical SMILES for [(5S)-2-oxo-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea is NC(=S)NC[C@H]1CN(c2ccc(-n3cncn3)cc2)C(=O)O1.
What is the InChIKey of [(5S)-2-oxo-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea?
The InChIKey is INLSMIZFVBPRNN-NSHDSACASA-N. The full InChI is InChI=1S/C13H14N6O2S/c14-12(22)16-5-11-6-18(13(20)21-11)9-1-3-10(4-2-9)19-8-15-7-17-19/h1-4,7-8,11H,5-6H2,(H3,14,16,22)/t11-/m0/s1.
What are the key properties of [(5S)-2-oxo-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea?
[(5S)-2-oxo-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea has a molecular weight of 318.36 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-2-oxo-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea is sourced from PubChem (CID 87951002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).