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

C17H20ClFN4O2S — CID 9187610

IUPAC1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)c1c(-c2c(F)cccc2Cl)noc1C
InChIInChI=1S/C17H20ClFN4O2S/c1-3-4-5-9-20-17(26)22-21-16(24)13-10(2)25-23-15(13)14-11(18)7-6-8-12(14)19/h6-8H,3-5,9H2,1-2H3,(H,21,24)(H2,20,22,26)
InChIKeyKCRNFQHCDZQZKF-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.74
Rot. Bonds6

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

1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-pentylthiourea (PubChem CID 9187610) has the molecular formula C17H20ClFN4O2S and a molecular weight of 398.89 g/mol. Its IUPAC name is 1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-pentylthiourea.

Molecular Properties

Compound Name1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-pentylthiourea
PubChem CID9187610
Molecular FormulaC17H20ClFN4O2S
Molecular Weight398.89 g/mol
Exact Mass398.10
IUPAC Name1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)c1c(-c2c(F)cccc2Cl)noc1C
InChIInChI=1S/C17H20ClFN4O2S/c1-3-4-5-9-20-17(26)22-21-16(24)13-10(2)25-23-15(13)14-11(18)7-6-8-12(14)19/h6-8H,3-5,9H2,1-2H3,(H,21,24)(H2,20,22,26)
InChIKeyKCRNFQHCDZQZKF-UHFFFAOYSA-N
XLogP3.74
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-(2,6-dichlorophenyl)-N-hexyl-5-methyl-1,2-oxazole-4-carboxamide
CID 3360708
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-cyclopentylthiourea
CID 9146997
N-(2-acetamidoethyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 35052691
3-(2-chlorophenyl)-5-methyl-N-undecyl-1,2-oxazole-4-carboxamide
CID 4127168
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-ethylhexyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 4227262
7-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-2-methylheptanoic acid
CID 70157795
3-(2-chloro-6-fluorophenyl)-5-methyl-N-(3-pyrazol-1-ylpropyl)-1,2-oxazole-4-carboxamide
CID 37392691
3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-1,2-oxazole-4-carboxamide
CID 9227682
3-(2-chloro-6-fluorophenyl)-N'-(4-ethoxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 26261602
3-(2-chloro-6-fluorophenyl)-N-[(2-chlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 9209694

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-pentylthiourea?
The IUPAC name of 1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-pentylthiourea (CID 9187610) is 1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-pentylthiourea.
What is the SMILES notation for 1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-pentylthiourea?
The canonical SMILES for 1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-pentylthiourea is CCCCCNC(=S)NNC(=O)c1c(-c2c(F)cccc2Cl)noc1C.
What is the InChIKey of 1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-pentylthiourea?
The InChIKey is KCRNFQHCDZQZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4O2S/c1-3-4-5-9-20-17(26)22-21-16(24)13-10(2)25-23-15(13)14-11(18)7-6-8-12(14)19/h6-8H,3-5,9H2,1-2H3,(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-pentylthiourea?
1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-pentylthiourea has a molecular weight of 398.89 g/mol, XLogP of 3.74, 6 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-pentylthiourea is sourced from PubChem (CID 9187610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).