3-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]-1,1-dimethylurea

C12H12Cl3N3O2S — CID 3107286

IUPAC3-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC(Sc1nc2ccccc2o1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H12Cl3N3O2S/c1-18(2)10(19)17-9(12(13,14)15)21-11-16-7-5-3-4-6-8(7)20-11/h3-6,9H,1-2H3,(H,17,19)
InChIKeyQVYYSRZPBYXUSU-UHFFFAOYSA-N
MW368.67 g/mol
LogP3.89
Rot. Bonds3

About 3-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]-1,1-dimethylurea

3-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]-1,1-dimethylurea (PubChem CID 3107286) has the molecular formula C12H12Cl3N3O2S and a molecular weight of 368.67 g/mol. Its IUPAC name is 3-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]-1,1-dimethylurea
PubChem CID3107286
Molecular FormulaC12H12Cl3N3O2S
Molecular Weight368.67 g/mol
Exact Mass366.97
IUPAC Name3-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC(Sc1nc2ccccc2o1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H12Cl3N3O2S/c1-18(2)10(19)17-9(12(13,14)15)21-11-16-7-5-3-4-6-8(7)20-11/h3-6,9H,1-2H3,(H,17,19)
InChIKeyQVYYSRZPBYXUSU-UHFFFAOYSA-N
XLogP3.89
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.67
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[(1R)-1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]-1,1-dimethylurea
CID 1102799
ethyl N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]carbamate
CID 2887367
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
CID 9414816
3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol
CID 79033827
2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid
CID 3769169
2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-N-propan-2-ylacetamide
CID 9476082
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
CID 23914569
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-propylpropanamide
CID 26733168
4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic acid
CID 64711271
2-(1,3-benzoxazol-2-ylsulfanyl)-4-(methylamino)-4-oxobutanoic acid;zinc
CID 70410928
2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpentanamide
CID 64709546

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]-1,1-dimethylurea?
The IUPAC name of 3-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]-1,1-dimethylurea (CID 3107286) is 3-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]-1,1-dimethylurea is CN(C)C(=O)NC(Sc1nc2ccccc2o1)C(Cl)(Cl)Cl.
What is the InChIKey of 3-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]-1,1-dimethylurea?
The InChIKey is QVYYSRZPBYXUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3N3O2S/c1-18(2)10(19)17-9(12(13,14)15)21-11-16-7-5-3-4-6-8(7)20-11/h3-6,9H,1-2H3,(H,17,19).
What are the key properties of 3-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]-1,1-dimethylurea?
3-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]-1,1-dimethylurea has a molecular weight of 368.67 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]-1,1-dimethylurea is sourced from PubChem (CID 3107286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).