1,3-bis[(E)-(2-cyanophenyl)methylideneamino]thiourea

C17H12N6S — CID 131998213

IUPAC1,3-bis[(E)-(2-cyanophenyl)methylideneamino]thiourea
SMILESN#Cc1ccccc1/C=N/NC(=S)N/N=C/c1ccccc1C#N
InChIInChI=1S/C17H12N6S/c18-9-13-5-1-3-7-15(13)11-20-22-17(24)23-21-12-16-8-4-2-6-14(16)10-19/h1-8,11-12H,(H2,22,23,24)/b20-11+,21-12+
InChIKeyLYLVPTIIVQMSJN-HGEIODPWSA-N
MW332.39 g/mol
LogP2.26
Rot. Bonds4

About 1,3-bis[(E)-(2-cyanophenyl)methylideneamino]thiourea

1,3-bis[(E)-(2-cyanophenyl)methylideneamino]thiourea (PubChem CID 131998213) has the molecular formula C17H12N6S and a molecular weight of 332.39 g/mol. Its IUPAC name is 1,3-bis[(E)-(2-cyanophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1,3-bis[(E)-(2-cyanophenyl)methylideneamino]thiourea
PubChem CID131998213
Molecular FormulaC17H12N6S
Molecular Weight332.39 g/mol
Exact Mass332.08
IUPAC Name1,3-bis[(E)-(2-cyanophenyl)methylideneamino]thiourea
SMILESN#Cc1ccccc1/C=N/NC(=S)N/N=C/c1ccccc1C#N
InChIInChI=1S/C17H12N6S/c18-9-13-5-1-3-7-15(13)11-20-22-17(24)23-21-12-16-8-4-2-6-14(16)10-19/h1-8,11-12H,(H2,22,23,24)/b20-11+,21-12+
InChIKeyLYLVPTIIVQMSJN-HGEIODPWSA-N
XLogP2.26
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1,3-bis[(2-hydroxyphenyl)methylideneamino]thiourea
CID 3446799
1,3-bis(naphthalen-1-ylmethylideneamino)thiourea
CID 5196948
2-[[2-[(2-cyanophenyl)methylideneamino]phenyl]iminomethyl]benzonitrile
CID 67428340
N-[(E)-(2-cyanophenyl)methylideneamino]-2-(3-nitrophenyl)acetamide
CID 75394011
2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzonitrile
CID 168616860
1,3-bis[(2-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 2566373
1-[(E)-[2-(cyanomethoxy)phenyl]methylideneamino]-3-phenylthiourea
CID 19579301
2-[(E)-(1-phenylethenylhydrazinylidene)methyl]phenol
CID 136620434
1-(2-ethynylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 123144598
1-[(E)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 156580101
1-(4-bromophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
CID 137250213
1,3-bis[(E)-pyridin-2-ylmethylideneamino]thiourea;bis(cadmium(2+))
CID 10436322

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(E)-(2-cyanophenyl)methylideneamino]thiourea?
The IUPAC name of 1,3-bis[(E)-(2-cyanophenyl)methylideneamino]thiourea (CID 131998213) is 1,3-bis[(E)-(2-cyanophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1,3-bis[(E)-(2-cyanophenyl)methylideneamino]thiourea?
The canonical SMILES for 1,3-bis[(E)-(2-cyanophenyl)methylideneamino]thiourea is N#Cc1ccccc1/C=N/NC(=S)N/N=C/c1ccccc1C#N.
What is the InChIKey of 1,3-bis[(E)-(2-cyanophenyl)methylideneamino]thiourea?
The InChIKey is LYLVPTIIVQMSJN-HGEIODPWSA-N. The full InChI is InChI=1S/C17H12N6S/c18-9-13-5-1-3-7-15(13)11-20-22-17(24)23-21-12-16-8-4-2-6-14(16)10-19/h1-8,11-12H,(H2,22,23,24)/b20-11+,21-12+.
What are the key properties of 1,3-bis[(E)-(2-cyanophenyl)methylideneamino]thiourea?
1,3-bis[(E)-(2-cyanophenyl)methylideneamino]thiourea has a molecular weight of 332.39 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(E)-(2-cyanophenyl)methylideneamino]thiourea is sourced from PubChem (CID 131998213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).