1-[1-(1-benzothiophen-2-yl)ethyl]-3-carbamoyl-1-hydroxyurea

C12H13N3O3S — CID 10516789

IUPAC1-[1-(1-benzothiophen-2-yl)ethyl]-3-carbamoyl-1-hydroxyurea
SMILESCC(c1cc2ccccc2s1)N(O)C(=O)NC(N)=O
InChIInChI=1S/C12H13N3O3S/c1-7(15(18)12(17)14-11(13)16)10-6-8-4-2-3-5-9(8)19-10/h2-7,18H,1H3,(H3,13,14,16,17)
InChIKeyRCIYUTKLDFTMBL-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.44
Rot. Bonds2

About 1-[1-(1-benzothiophen-2-yl)ethyl]-3-carbamoyl-1-hydroxyurea

1-[1-(1-benzothiophen-2-yl)ethyl]-3-carbamoyl-1-hydroxyurea (PubChem CID 10516789) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-2-yl)ethyl]-3-carbamoyl-1-hydroxyurea.

Molecular Properties

Compound Name1-[1-(1-benzothiophen-2-yl)ethyl]-3-carbamoyl-1-hydroxyurea
PubChem CID10516789
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name1-[1-(1-benzothiophen-2-yl)ethyl]-3-carbamoyl-1-hydroxyurea
SMILESCC(c1cc2ccccc2s1)N(O)C(=O)NC(N)=O
InChIInChI=1S/C12H13N3O3S/c1-7(15(18)12(17)14-11(13)16)10-6-8-4-2-3-5-9(8)19-10/h2-7,18H,1H3,(H3,13,14,16,17)
InChIKeyRCIYUTKLDFTMBL-UHFFFAOYSA-N
XLogP2.44
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzothiophen-2-yl)ethyl]-3-carbamoyl-1-hydroxyurea?
The IUPAC name of 1-[1-(1-benzothiophen-2-yl)ethyl]-3-carbamoyl-1-hydroxyurea (CID 10516789) is 1-[1-(1-benzothiophen-2-yl)ethyl]-3-carbamoyl-1-hydroxyurea.
What is the SMILES notation for 1-[1-(1-benzothiophen-2-yl)ethyl]-3-carbamoyl-1-hydroxyurea?
The canonical SMILES for 1-[1-(1-benzothiophen-2-yl)ethyl]-3-carbamoyl-1-hydroxyurea is CC(c1cc2ccccc2s1)N(O)C(=O)NC(N)=O.
What is the InChIKey of 1-[1-(1-benzothiophen-2-yl)ethyl]-3-carbamoyl-1-hydroxyurea?
The InChIKey is RCIYUTKLDFTMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-7(15(18)12(17)14-11(13)16)10-6-8-4-2-3-5-9(8)19-10/h2-7,18H,1H3,(H3,13,14,16,17).
What are the key properties of 1-[1-(1-benzothiophen-2-yl)ethyl]-3-carbamoyl-1-hydroxyurea?
1-[1-(1-benzothiophen-2-yl)ethyl]-3-carbamoyl-1-hydroxyurea has a molecular weight of 279.32 g/mol, XLogP of 2.44, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzothiophen-2-yl)ethyl]-3-carbamoyl-1-hydroxyurea is sourced from PubChem (CID 10516789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).