1-tert-butyl-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiourea

C16H18ClFN4O2S — CID 9425522

IUPAC1-tert-butyl-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiourea
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)NNC(=S)NC(C)(C)C
InChIInChI=1S/C16H18ClFN4O2S/c1-8-11(14(23)20-21-15(25)19-16(2,3)4)13(22-24-8)12-9(17)6-5-7-10(12)18/h5-7H,1-4H3,(H,20,23)(H2,19,21,25)
InChIKeyJNKXONUIASOUTM-UHFFFAOYSA-N
MW384.86 g/mol
LogP3.35
Rot. Bonds2

About 1-tert-butyl-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiourea

1-tert-butyl-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiourea (PubChem CID 9425522) has the molecular formula C16H18ClFN4O2S and a molecular weight of 384.86 g/mol. Its IUPAC name is 1-tert-butyl-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiourea
PubChem CID9425522
Molecular FormulaC16H18ClFN4O2S
Molecular Weight384.86 g/mol
Exact Mass384.08
IUPAC Name1-tert-butyl-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiourea
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)NNC(=S)NC(C)(C)C
InChIInChI=1S/C16H18ClFN4O2S/c1-8-11(14(23)20-21-15(25)19-16(2,3)4)13(22-24-8)12-9(17)6-5-7-10(12)18/h5-7H,1-4H3,(H,20,23)(H2,19,21,25)
InChIKeyJNKXONUIASOUTM-UHFFFAOYSA-N
XLogP3.35
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.35
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

1-tert-butyl-3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]urea
CID 2798113
1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-cyclopentylthiourea
CID 9146997
1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-pentylthiourea
CID 9187610
3-(2-chloro-6-fluorophenyl)-5-methyl-N'-[4-(trifluoromethyl)benzoyl]-1,2-oxazole-4-carbohydrazide
CID 2814674
3-(2-chloro-6-fluorophenyl)-N'-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 2812891
3-(2-chloro-6-fluorophenyl)-N'-[2-(4-fluorophenyl)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide
CID 9161472
N-[2-(tert-butylamino)-2-oxoethyl]-3-(2-chloro-6-fluorophenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide
CID 39966491
3-(2-chloro-6-fluorophenyl)-N-methoxy-5-methyl-1,2-oxazole-4-carboxamide
CID 51279290
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337
3-(2-chloro-6-fluorophenyl)-N'-(4-ethoxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 26261602
3-(2-chloro-6-fluorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 4192063
3-(2-chloro-6-fluorophenyl)-5-methyl-N-prop-2-ynyl-1,2-oxazole-4-carboxamide
CID 5122625

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiourea (CID 9425522) is 1-tert-butyl-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiourea is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NNC(=S)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiourea?
The InChIKey is JNKXONUIASOUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4O2S/c1-8-11(14(23)20-21-15(25)19-16(2,3)4)13(22-24-8)12-9(17)6-5-7-10(12)18/h5-7H,1-4H3,(H,20,23)(H2,19,21,25).
What are the key properties of 1-tert-butyl-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiourea?
1-tert-butyl-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiourea has a molecular weight of 384.86 g/mol, XLogP of 3.35, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiourea is sourced from PubChem (CID 9425522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).