1-phenyl-3-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiourea

C16H13N3S3 — CID 46217219

IUPAC1-phenyl-3-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiourea
SMILESS=C(N/N=C/c1ccc(-c2cccs2)s1)Nc1ccccc1
InChIInChI=1S/C16H13N3S3/c20-16(18-12-5-2-1-3-6-12)19-17-11-13-8-9-15(22-13)14-7-4-10-21-14/h1-11H,(H2,18,19,20)/b17-11+
InChIKeyLYAZACKMLSIXRS-GZTJUZNOSA-N
MW343.50 g/mol
LogP4.80
Rot. Bonds4

About 1-phenyl-3-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiourea

1-phenyl-3-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiourea (PubChem CID 46217219) has the molecular formula C16H13N3S3 and a molecular weight of 343.50 g/mol. Its IUPAC name is 1-phenyl-3-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiourea
PubChem CID46217219
Molecular FormulaC16H13N3S3
Molecular Weight343.50 g/mol
Exact Mass343.03
IUPAC Name1-phenyl-3-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiourea
SMILESS=C(N/N=C/c1ccc(-c2cccs2)s1)Nc1ccccc1
InChIInChI=1S/C16H13N3S3/c20-16(18-12-5-2-1-3-6-12)19-17-11-13-8-9-15(22-13)14-7-4-10-21-14/h1-11H,(H2,18,19,20)/b17-11+
InChIKeyLYAZACKMLSIXRS-GZTJUZNOSA-N
XLogP4.80
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

4-fluoro-N-[(Z)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]benzamide
CID 40573089
2-[(5-thiophen-2-ylthiophen-2-yl)methylideneamino]phenol
CID 779639
2-nitro-N-[(5-thiophen-2-ylthiophen-2-yl)methylideneamino]benzamide
CID 3629107
1-[(E)-ethylideneamino]-3-phenylthiourea
CID 12593777
1-[(4-bromophenyl)methylideneamino]-3-phenylthiourea
CID 909294
1-(3,4-dimethoxyphenyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 6297752
1-phenyl-3-thiophen-2-ylthiourea
CID 22411779
2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6311480
1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea
CID 5417284
N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-N-phenylbutanediamide
CID 6120513
1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea
CID 135519262
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenylthiourea
CID 136786868

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiourea?
The IUPAC name of 1-phenyl-3-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiourea (CID 46217219) is 1-phenyl-3-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-phenyl-3-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiourea?
The canonical SMILES for 1-phenyl-3-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiourea is S=C(N/N=C/c1ccc(-c2cccs2)s1)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiourea?
The InChIKey is LYAZACKMLSIXRS-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H13N3S3/c20-16(18-12-5-2-1-3-6-12)19-17-11-13-8-9-15(22-13)14-7-4-10-21-14/h1-11H,(H2,18,19,20)/b17-11+.
What are the key properties of 1-phenyl-3-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiourea?
1-phenyl-3-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiourea has a molecular weight of 343.50 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiourea is sourced from PubChem (CID 46217219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).