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

C17H18ClFN4O2S — CID 9146997

IUPAC1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-cyclopentylthiourea
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)NNC(=S)NC1CCCC1
InChIInChI=1S/C17H18ClFN4O2S/c1-9-13(15(23-25-9)14-11(18)7-4-8-12(14)19)16(24)21-22-17(26)20-10-5-2-3-6-10/h4,7-8,10H,2-3,5-6H2,1H3,(H,21,24)(H2,20,22,26)
InChIKeyVKEWQPGYMCRZKN-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.49
Rot. Bonds3

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

1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-cyclopentylthiourea (PubChem CID 9146997) has the molecular formula C17H18ClFN4O2S and a molecular weight of 396.88 g/mol. Its IUPAC name is 1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-cyclopentylthiourea.

Molecular Properties

Compound Name1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-cyclopentylthiourea
PubChem CID9146997
Molecular FormulaC17H18ClFN4O2S
Molecular Weight396.88 g/mol
Exact Mass396.08
IUPAC Name1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-cyclopentylthiourea
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)NNC(=S)NC1CCCC1
InChIInChI=1S/C17H18ClFN4O2S/c1-9-13(15(23-25-9)14-11(18)7-4-8-12(14)19)16(24)21-22-17(26)20-10-5-2-3-6-10/h4,7-8,10H,2-3,5-6H2,1H3,(H,21,24)(H2,20,22,26)
InChIKeyVKEWQPGYMCRZKN-UHFFFAOYSA-N
XLogP3.49
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.49
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-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiourea
CID 9425522
1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-pentylthiourea
CID 9187610
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337
cis-(1S,3R)-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120675824
3-(2-chloro-6-fluorophenyl)-N'-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 2812891
methyl 5-(cyclohexylcarbamothioylamino)-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 108783852
3-(2-chloro-6-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 3508122
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-(3,5-dimethylphenoxy)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide
CID 26259312
3-(2-chloro-6-fluorophenyl)-N'-(4-ethoxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 26261602
3-(2-chloro-6-fluorophenyl)-5-methyl-N-(2-methylpiperidin-3-yl)-1,2-oxazole-4-carboxamide
CID 120575010
3-(2-chloro-6-fluorophenyl)-N'-[2-(4-fluorophenyl)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide
CID 9161472

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-cyclopentylthiourea?
The IUPAC name of 1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-cyclopentylthiourea (CID 9146997) is 1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-cyclopentylthiourea.
What is the SMILES notation for 1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-cyclopentylthiourea?
The canonical SMILES for 1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-cyclopentylthiourea is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NNC(=S)NC1CCCC1.
What is the InChIKey of 1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-cyclopentylthiourea?
The InChIKey is VKEWQPGYMCRZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4O2S/c1-9-13(15(23-25-9)14-11(18)7-4-8-12(14)19)16(24)21-22-17(26)20-10-5-2-3-6-10/h4,7-8,10H,2-3,5-6H2,1H3,(H,21,24)(H2,20,22,26).
What are the key properties of 1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-cyclopentylthiourea?
1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-cyclopentylthiourea has a molecular weight of 396.88 g/mol, XLogP of 3.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-cyclopentylthiourea is sourced from PubChem (CID 9146997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).