N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]butanamide

C18H14ClF2N3O2S — CID 1290304

IUPACN-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1
InChIInChI=1S/C18H14ClF2N3O2S/c1-2-3-16(25)24-18(27)22-9-4-5-15-14(6-9)23-17(26-15)10-7-12(20)13(21)8-11(10)19/h4-8H,2-3H2,1H3,(H2,22,24,25,27)
InChIKeyFMFLQTYAXRWSNX-UHFFFAOYSA-N
MW409.85 g/mol
LogP5.04
Rot. Bonds4

About N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]butanamide

N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]butanamide (PubChem CID 1290304) has the molecular formula C18H14ClF2N3O2S and a molecular weight of 409.85 g/mol. Its IUPAC name is N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]butanamide.

Molecular Properties

Compound NameN-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]butanamide
PubChem CID1290304
Molecular FormulaC18H14ClF2N3O2S
Molecular Weight409.85 g/mol
Exact Mass409.05
IUPAC NameN-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1
InChIInChI=1S/C18H14ClF2N3O2S/c1-2-3-16(25)24-18(27)22-9-4-5-15-14(6-9)23-17(26-15)10-7-12(20)13(21)8-11(10)19/h4-8H,2-3H2,1H3,(H2,22,24,25,27)
InChIKeyFMFLQTYAXRWSNX-UHFFFAOYSA-N
XLogP5.04
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.85
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-fluorobenzamide
CID 21215344
5-bromo-2-chloro-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 21232945
N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]butanamide
CID 1369889
N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-2-carboxamide
CID 21215308
N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide
CID 21232939
5-(4-bromophenyl)-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 21215397
2-chloro-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-nitrobenzamide
CID 21232950
N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]butanamide
CID 22775669
N-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide
CID 19631776
2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile
CID 168607995
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]pentanamide
CID 137156665
N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-naphthalen-1-yloxyacetamide
CID 21214904

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]butanamide?
The IUPAC name of N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]butanamide (CID 1290304) is N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]butanamide.
What is the SMILES notation for N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]butanamide?
The canonical SMILES for N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]butanamide is CCCC(=O)NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1.
What is the InChIKey of N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]butanamide?
The InChIKey is FMFLQTYAXRWSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2N3O2S/c1-2-3-16(25)24-18(27)22-9-4-5-15-14(6-9)23-17(26-15)10-7-12(20)13(21)8-11(10)19/h4-8H,2-3H2,1H3,(H2,22,24,25,27).
What are the key properties of N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]butanamide?
N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]butanamide has a molecular weight of 409.85 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]butanamide is sourced from PubChem (CID 1290304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).