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

C14H16N4O2S — CID 4590135

IUPAC1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(1-phenylethyl)thiourea
SMILESCc1cc(C(=O)NNC(=S)NC(C)c2ccccc2)no1
InChIInChI=1S/C14H16N4O2S/c1-9-8-12(18-20-9)13(19)16-17-14(21)15-10(2)11-6-4-3-5-7-11/h3-8,10H,1-2H3,(H,16,19)(H2,15,17,21)
InChIKeyBWSHEQFIKYMQIA-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.85
Rot. Bonds3

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

1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(1-phenylethyl)thiourea (PubChem CID 4590135) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(1-phenylethyl)thiourea
PubChem CID4590135
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(1-phenylethyl)thiourea
SMILESCc1cc(C(=O)NNC(=S)NC(C)c2ccccc2)no1
InChIInChI=1S/C14H16N4O2S/c1-9-8-12(18-20-9)13(19)16-17-14(21)15-10(2)11-6-4-3-5-7-11/h3-8,10H,1-2H3,(H,16,19)(H2,15,17,21)
InChIKeyBWSHEQFIKYMQIA-UHFFFAOYSA-N
XLogP1.85
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Isocarboxazid
CID 3759
N-benzyl-2-[(5-methyl-3-isoxazolyl)carbonyl]hydrazinecarbothioamide
CID 840953
N1-phenyl-2-[(5-methylisoxazol-3-yl)carbonyl]hydrazine-1-carboxamide
CID 2743502
3-Isoxazolecarboxylic acid, 5-methyl-, 2-(alpha-methylphenethyl)hydrazide
CID 43479
5-Methyl-N-(1-phenylethyl)-1,2-oxazole-3-carboxamide
CID 3073021
2-({4-[(4-benzhydrylpiperazino)carbonyl]-5-methyl-3-isoxazolyl}carbonyl)-N-methyl-1-hydrazinecarbothioamide
CID 3299498
N-(2-phenylethyl)-5-propyl-3-isoxazolecarboxamide
CID 5307531
5-isopropyl-N-(2-phenylethyl)isoxazole-3-carboxamide
CID 16188021
N'-(2-ethylphenyl)-5-methyl-3-isoxazolecarbohydrazide
CID 2811989
3-Isoxazolecarboxylic acid, 5-methyl-, 2-(p-(dimethylamino)benzyl)hydrazide
CID 9478
3-Isoxazolecarboxylic acid, 5-methyl-, 2-(p-(diethylamino)benzyl)hydrazide
CID 56747
3-Isoxazolecarboxylic acid, 5-methyl-, 2-phenethylhydrazide, hydrochloride
CID 57128

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(1-phenylethyl)thiourea?
The IUPAC name of 1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(1-phenylethyl)thiourea (CID 4590135) is 1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(1-phenylethyl)thiourea?
The canonical SMILES for 1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(1-phenylethyl)thiourea is Cc1cc(C(=O)NNC(=S)NC(C)c2ccccc2)no1.
What is the InChIKey of 1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(1-phenylethyl)thiourea?
The InChIKey is BWSHEQFIKYMQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-9-8-12(18-20-9)13(19)16-17-14(21)15-10(2)11-6-4-3-5-7-11/h3-8,10H,1-2H3,(H,16,19)(H2,15,17,21).
What are the key properties of 1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(1-phenylethyl)thiourea?
1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(1-phenylethyl)thiourea has a molecular weight of 304.38 g/mol, XLogP of 1.85, 3 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-(1-phenylethyl)thiourea is sourced from PubChem (CID 4590135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).