1-ethyl-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea

C13H16N4O3S2 — CID 2730614

IUPAC1-ethyl-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea
SMILESCCNC(=S)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1
InChIInChI=1S/C13H16N4O3S2/c1-3-14-13(21)15-10-4-6-11(7-5-10)22(18,19)17-12-8-9(2)20-16-12/h4-8H,3H2,1-2H3,(H,16,17)(H2,14,15,21)
InChIKeyCKAQRJNEMVZQPD-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.09
Rot. Bonds5

About 1-ethyl-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea

1-ethyl-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea (PubChem CID 2730614) has the molecular formula C13H16N4O3S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 1-ethyl-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea
PubChem CID2730614
Molecular FormulaC13H16N4O3S2
Molecular Weight340.43 g/mol
Exact Mass340.07
IUPAC Name1-ethyl-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea
SMILESCCNC(=S)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1
InChIInChI=1S/C13H16N4O3S2/c1-3-14-13(21)15-10-4-6-11(7-5-10)22(18,19)17-12-8-9(2)20-16-12/h4-8H,3H2,1-2H3,(H,16,17)(H2,14,15,21)
InChIKeyCKAQRJNEMVZQPD-UHFFFAOYSA-N
XLogP2.09
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(ethylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 62148521
N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 2730721
N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butanamide
CID 697515
4-(ethylaminomethyl)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 60822085
1-N,4-N-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzene-1,4-dicarboxamide
CID 5175832
1-(2-methoxyphenyl)-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea
CID 25046157
N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methylamino]benzenesulfonamide
CID 149149977
2,2-dimethyl-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide
CID 503706
2-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4950384
N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]decanamide
CID 19578382
3-chloro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4940444
N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
CID 2062431

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea?
The IUPAC name of 1-ethyl-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea (CID 2730614) is 1-ethyl-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea?
The canonical SMILES for 1-ethyl-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea is CCNC(=S)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1.
What is the InChIKey of 1-ethyl-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea?
The InChIKey is CKAQRJNEMVZQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S2/c1-3-14-13(21)15-10-4-6-11(7-5-10)22(18,19)17-12-8-9(2)20-16-12/h4-8H,3H2,1-2H3,(H,16,17)(H2,14,15,21).
What are the key properties of 1-ethyl-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea?
1-ethyl-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea has a molecular weight of 340.43 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea is sourced from PubChem (CID 2730614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).