1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(3-methylphenyl)thiourea

C13H14N4O2S — CID 843903

IUPAC1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NNC(=O)c2cc(C)on2)c1
InChIInChI=1S/C13H14N4O2S/c1-8-4-3-5-10(6-8)14-13(20)16-15-12(18)11-7-9(2)19-17-11/h3-7H,1-2H3,(H,15,18)(H2,14,16,20)
InChIKeyDETPGKZTJXOXLB-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.92
Rot. Bonds2

About 1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(3-methylphenyl)thiourea

1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(3-methylphenyl)thiourea (PubChem CID 843903) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(3-methylphenyl)thiourea
PubChem CID843903
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NNC(=O)c2cc(C)on2)c1
InChIInChI=1S/C13H14N4O2S/c1-8-4-3-5-10(6-8)14-13(20)16-15-12(18)11-7-9(2)19-17-11/h3-7H,1-2H3,(H,15,18)(H2,14,16,20)
InChIKeyDETPGKZTJXOXLB-UHFFFAOYSA-N
XLogP1.92
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', 'substructure': 'N/A'}, {'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-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,2-oxazole-3-carboxamide
CID 58725196
1,3-bis[(3-methylphenyl)carbamothioylamino]urea
CID 2823948
N'-(5-methyl-1,2-oxazol-3-yl)-N-(3-methylphenyl)oxamide
CID 44996030
5-methyl-N'-(4-methylbenzoyl)-1,2-oxazole-3-carbohydrazide
CID 4109679
2-(5-methyl-1,2-oxazol-3-yl)-N-(3-methylphenyl)acetamide
CID 110417275
N-(3-methylphenyl)-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 17011506
5-methyl-N-[[3-[(1S)-1-phenylethoxy]phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide
CID 21041698
5-methyl-N-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 3236095
4-[(5-methyl-1,2-oxazol-3-yl)amino]-N-(3-methylphenyl)pyridine-2-carboxamide
CID 109219134
5-methyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide
CID 10452442
1-anilino-3-(3-methylphenyl)thiourea
CID 8619974
1-(3-methylphenyl)-3-pyridin-4-ylthiourea
CID 19655574

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(3-methylphenyl)thiourea (CID 843903) is 1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)NNC(=O)c2cc(C)on2)c1.
What is the InChIKey of 1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(3-methylphenyl)thiourea?
The InChIKey is DETPGKZTJXOXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-8-4-3-5-10(6-8)14-13(20)16-15-12(18)11-7-9(2)19-17-11/h3-7H,1-2H3,(H,15,18)(H2,14,16,20).
What are the key properties of 1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(3-methylphenyl)thiourea?
1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(3-methylphenyl)thiourea has a molecular weight of 290.35 g/mol, XLogP of 1.92, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 843903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).