2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethylurea

C11H17N3OS — CID 83109887

IUPAC2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethylurea
SMILESNC(=O)NCCNC1CCCc2sccc21
InChIInChI=1S/C11H17N3OS/c12-11(15)14-6-5-13-9-2-1-3-10-8(9)4-7-16-10/h4,7,9,13H,1-3,5-6H2,(H3,12,14,15)
InChIKeyCXKWWTYVGPWLMX-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.38
Rot. Bonds4

About 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethylurea

2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethylurea (PubChem CID 83109887) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethylurea.

Molecular Properties

Compound Name2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethylurea
PubChem CID83109887
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethylurea
SMILESNC(=O)NCCNC1CCCc2sccc21
InChIInChI=1S/C11H17N3OS/c12-11(15)14-6-5-13-9-2-1-3-10-8(9)4-7-16-10/h4,7,9,13H,1-3,5-6H2,(H3,12,14,15)
InChIKeyCXKWWTYVGPWLMX-UHFFFAOYSA-N
XLogP1.38
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate
CID 115715340
N,N-dimethyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanamide
CID 55122297
4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol
CID 62839946
N'-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propane-1,3-diamine
CID 62842141
5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-1-ol
CID 62839954
N-(2-thiomorpholin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 103783260
N-ethyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetamide
CID 62841242
1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]triazole-4-carboxylic acid
CID 103249483
methyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate
CID 62840360
1-(4-methylpiperazin-1-yl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethanone
CID 62840325
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanamide
CID 62840901
N-(3-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 55122196

Frequently Asked Questions

What is the IUPAC name of 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethylurea?
The IUPAC name of 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethylurea (CID 83109887) is 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethylurea.
What is the SMILES notation for 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethylurea?
The canonical SMILES for 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethylurea is NC(=O)NCCNC1CCCc2sccc21.
What is the InChIKey of 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethylurea?
The InChIKey is CXKWWTYVGPWLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c12-11(15)14-6-5-13-9-2-1-3-10-8(9)4-7-16-10/h4,7,9,13H,1-3,5-6H2,(H3,12,14,15).
What are the key properties of 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethylurea?
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethylurea has a molecular weight of 239.34 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethylurea is sourced from PubChem (CID 83109887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).