1-ethyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea

C12H17N3OS2 — CID 25198770

IUPAC1-ethyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea
SMILESCCNC(=S)NNC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C12H17N3OS2/c1-2-13-12(17)15-14-11(16)10-7-8-5-3-4-6-9(8)18-10/h7H,2-6H2,1H3,(H,14,16)(H2,13,15,17)
InChIKeyFKEGUSOBFGMMNF-UHFFFAOYSA-N
MW283.42 g/mol
LogP1.76
Rot. Bonds2

About 1-ethyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea

1-ethyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea (PubChem CID 25198770) has the molecular formula C12H17N3OS2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 1-ethyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea.

Molecular Properties

Compound Name1-ethyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea
PubChem CID25198770
Molecular FormulaC12H17N3OS2
Molecular Weight283.42 g/mol
Exact Mass283.08
IUPAC Name1-ethyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea
SMILESCCNC(=S)NNC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C12H17N3OS2/c1-2-13-12(17)15-14-11(16)10-7-8-5-3-4-6-9(8)18-10/h7H,2-6H2,1H3,(H,14,16)(H2,13,15,17)
InChIKeyFKEGUSOBFGMMNF-UHFFFAOYSA-N
XLogP1.76
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea?
The IUPAC name of 1-ethyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea (CID 25198770) is 1-ethyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea.
What is the SMILES notation for 1-ethyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea?
The canonical SMILES for 1-ethyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea is CCNC(=S)NNC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of 1-ethyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea?
The InChIKey is FKEGUSOBFGMMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS2/c1-2-13-12(17)15-14-11(16)10-7-8-5-3-4-6-9(8)18-10/h7H,2-6H2,1H3,(H,14,16)(H2,13,15,17).
What are the key properties of 1-ethyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea?
1-ethyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea has a molecular weight of 283.42 g/mol, XLogP of 1.76, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea is sourced from PubChem (CID 25198770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).