1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]urea

C17H16N4O2S — CID 166631405

IUPAC1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]urea
SMILESN#Cc1c(NC(=O)N/N=C/c2ccccc2O)sc2c1CCCC2
InChIInChI=1S/C17H16N4O2S/c18-9-13-12-6-2-4-8-15(12)24-16(13)20-17(23)21-19-10-11-5-1-3-7-14(11)22/h1,3,5,7,10,22H,2,4,6,8H2,(H2,20,21,23)/b19-10+
InChIKeyJKHZMSVPFGTLKZ-VXLYETTFSA-N
MW340.41 g/mol
LogP3.36
Rot. Bonds3

About 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]urea

1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]urea (PubChem CID 166631405) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]urea
PubChem CID166631405
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]urea
SMILESN#Cc1c(NC(=O)N/N=C/c2ccccc2O)sc2c1CCCC2
InChIInChI=1S/C17H16N4O2S/c18-9-13-12-6-2-4-8-15(12)24-16(13)20-17(23)21-19-10-11-5-1-3-7-14(11)22/h1,3,5,7,10,22H,2,4,6,8H2,(H2,20,21,23)/b19-10+
InChIKeyJKHZMSVPFGTLKZ-VXLYETTFSA-N
XLogP3.36
TPSA97.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[(2-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135726573
N'-[(2-bromophenyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide
CID 4585696
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]oxamide
CID 136690324
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(2-ethoxyphenyl)methylideneamino]oxamide
CID 4107711
methyl 2-[[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135554191
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide
CID 4046505
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-fluorophenyl)methylideneamino]oxamide
CID 6180699
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(2,4,6-trimethylphenyl)methylideneamino]oxamide
CID 3634910
1-(4-tert-butylphenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea
CID 3570548
N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,3-diphenylprop-2-enamide
CID 4134329

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]urea?
The IUPAC name of 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]urea (CID 166631405) is 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]urea?
The canonical SMILES for 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]urea is N#Cc1c(NC(=O)N/N=C/c2ccccc2O)sc2c1CCCC2.
What is the InChIKey of 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]urea?
The InChIKey is JKHZMSVPFGTLKZ-VXLYETTFSA-N. The full InChI is InChI=1S/C17H16N4O2S/c18-9-13-12-6-2-4-8-15(12)24-16(13)20-17(23)21-19-10-11-5-1-3-7-14(11)22/h1,3,5,7,10,22H,2,4,6,8H2,(H2,20,21,23)/b19-10+.
What are the key properties of 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]urea?
1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]urea has a molecular weight of 340.41 g/mol, XLogP of 3.36, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]urea is sourced from PubChem (CID 166631405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).