[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrol-2-yl]methylideneamino]thiourea

C15H15N5S2 — CID 694652

IUPAC[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrol-2-yl]methylideneamino]thiourea
SMILESN#Cc1c(-n2cccc2C=NNC(N)=S)sc2c1CCCC2
InChIInChI=1S/C15H15N5S2/c16-8-12-11-5-1-2-6-13(11)22-14(12)20-7-3-4-10(20)9-18-19-15(17)21/h3-4,7,9H,1-2,5-6H2,(H3,17,19,21)
InChIKeyOUFZEWRFDKATDT-UHFFFAOYSA-N
MW329.45 g/mol
LogP2.46
Rot. Bonds3

About [[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrol-2-yl]methylideneamino]thiourea

[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrol-2-yl]methylideneamino]thiourea (PubChem CID 694652) has the molecular formula C15H15N5S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is [[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrol-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrol-2-yl]methylideneamino]thiourea
PubChem CID694652
Molecular FormulaC15H15N5S2
Molecular Weight329.45 g/mol
Exact Mass329.08
IUPAC Name[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrol-2-yl]methylideneamino]thiourea
SMILESN#Cc1c(-n2cccc2C=NNC(N)=S)sc2c1CCCC2
InChIInChI=1S/C15H15N5S2/c16-8-12-11-5-1-2-6-13(11)22-14(12)20-7-3-4-10(20)9-18-19-15(17)21/h3-4,7,9H,1-2,5-6H2,(H3,17,19,21)
InChIKeyOUFZEWRFDKATDT-UHFFFAOYSA-N
XLogP2.46
TPSA79.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2,5-dimethyl-3-[(E)-(phenylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126001187
N-[(E)-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 126005630
1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]urea
CID 166631405
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-fluorophenyl)methylideneamino]oxamide
CID 6180699
N'-[(2-bromophenyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide
CID 4585696
1-(4-chlorophenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea
CID 3005174
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
ethyl 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2748353
N-[(E)-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 126002761
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(2,4,6-trimethylphenyl)methylideneamino]oxamide
CID 3634910
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]oxamide
CID 136690324
[(E)-(3-cyanophenyl)methylideneamino]thiourea
CID 57461900

Frequently Asked Questions

What is the IUPAC name of [[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrol-2-yl]methylideneamino]thiourea?
The IUPAC name of [[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrol-2-yl]methylideneamino]thiourea (CID 694652) is [[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrol-2-yl]methylideneamino]thiourea.
What is the SMILES notation for [[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrol-2-yl]methylideneamino]thiourea?
The canonical SMILES for [[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrol-2-yl]methylideneamino]thiourea is N#Cc1c(-n2cccc2C=NNC(N)=S)sc2c1CCCC2.
What is the InChIKey of [[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrol-2-yl]methylideneamino]thiourea?
The InChIKey is OUFZEWRFDKATDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S2/c16-8-12-11-5-1-2-6-13(11)22-14(12)20-7-3-4-10(20)9-18-19-15(17)21/h3-4,7,9H,1-2,5-6H2,(H3,17,19,21).
What are the key properties of [[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrol-2-yl]methylideneamino]thiourea?
[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrol-2-yl]methylideneamino]thiourea has a molecular weight of 329.45 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 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)pyrrol-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 694652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).