(6,7-dihydro-5H-1-benzothiophen-4-ylideneamino)urea

C9H11N3OS — CID 77022594

IUPAC(6,7-dihydro-5H-1-benzothiophen-4-ylideneamino)urea
SMILESNC(=O)NN=C1CCCc2sccc21
InChIInChI=1S/C9H11N3OS/c10-9(13)12-11-7-2-1-3-8-6(7)4-5-14-8/h4-5H,1-3H2,(H3,10,12,13)
InChIKeyBGCPBLOHTBUQFO-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.46
Rot. Bonds1

About (6,7-dihydro-5H-1-benzothiophen-4-ylideneamino)urea

(6,7-dihydro-5H-1-benzothiophen-4-ylideneamino)urea (PubChem CID 77022594) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is (6,7-dihydro-5H-1-benzothiophen-4-ylideneamino)urea.

Molecular Properties

Compound Name(6,7-dihydro-5H-1-benzothiophen-4-ylideneamino)urea
PubChem CID77022594
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name(6,7-dihydro-5H-1-benzothiophen-4-ylideneamino)urea
SMILESNC(=O)NN=C1CCCc2sccc21
InChIInChI=1S/C9H11N3OS/c10-9(13)12-11-7-2-1-3-8-6(7)4-5-14-8/h4-5H,1-3H2,(H3,10,12,13)
InChIKeyBGCPBLOHTBUQFO-UHFFFAOYSA-N
XLogP1.46
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]thiourea
CID 65211711
[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] N-methylcarbamate
CID 5362283
[(E)-(5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]urea
CID 6253555
N-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 172951664
N-(5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-ylidene)hydroxylamine
CID 787914
[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]urea
CID 2807504
[(E)-(5,8-dimethoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]urea
CID 10587626
N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2-phenylacetamide
CID 5395791
[(E)-(5-hydroxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea
CID 71602932
[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 167387496
N-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-2-hydroxybenzamide
CID 4999116
2-N,5-N-bis(3,4-dihydro-2H-naphthalen-1-ylideneamino)furan-2,5-dicarboxamide
CID 3419131

Frequently Asked Questions

What is the IUPAC name of (6,7-dihydro-5H-1-benzothiophen-4-ylideneamino)urea?
The IUPAC name of (6,7-dihydro-5H-1-benzothiophen-4-ylideneamino)urea (CID 77022594) is (6,7-dihydro-5H-1-benzothiophen-4-ylideneamino)urea.
What is the SMILES notation for (6,7-dihydro-5H-1-benzothiophen-4-ylideneamino)urea?
The canonical SMILES for (6,7-dihydro-5H-1-benzothiophen-4-ylideneamino)urea is NC(=O)NN=C1CCCc2sccc21.
What is the InChIKey of (6,7-dihydro-5H-1-benzothiophen-4-ylideneamino)urea?
The InChIKey is BGCPBLOHTBUQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c10-9(13)12-11-7-2-1-3-8-6(7)4-5-14-8/h4-5H,1-3H2,(H3,10,12,13).
What are the key properties of (6,7-dihydro-5H-1-benzothiophen-4-ylideneamino)urea?
(6,7-dihydro-5H-1-benzothiophen-4-ylideneamino)urea has a molecular weight of 209.27 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dihydro-5H-1-benzothiophen-4-ylideneamino)urea is sourced from PubChem (CID 77022594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).