1,1-bis(2-cyanoethyl)-3-(2-methoxy-5-phenylphenyl)thiourea

C20H20N4OS — CID 5006922

IUPAC1,1-bis(2-cyanoethyl)-3-(2-methoxy-5-phenylphenyl)thiourea
SMILESCOc1ccc(-c2ccccc2)cc1NC(=S)N(CCC#N)CCC#N
InChIInChI=1S/C20H20N4OS/c1-25-19-10-9-17(16-7-3-2-4-8-16)15-18(19)23-20(26)24(13-5-11-21)14-6-12-22/h2-4,7-10,15H,5-6,13-14H2,1H3,(H,23,26)
InChIKeyFGORGJFJSIOAFC-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.19
Rot. Bonds7

About 1,1-bis(2-cyanoethyl)-3-(2-methoxy-5-phenylphenyl)thiourea

1,1-bis(2-cyanoethyl)-3-(2-methoxy-5-phenylphenyl)thiourea (PubChem CID 5006922) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 1,1-bis(2-cyanoethyl)-3-(2-methoxy-5-phenylphenyl)thiourea.

Molecular Properties

Compound Name1,1-bis(2-cyanoethyl)-3-(2-methoxy-5-phenylphenyl)thiourea
PubChem CID5006922
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name1,1-bis(2-cyanoethyl)-3-(2-methoxy-5-phenylphenyl)thiourea
SMILESCOc1ccc(-c2ccccc2)cc1NC(=S)N(CCC#N)CCC#N
InChIInChI=1S/C20H20N4OS/c1-25-19-10-9-17(16-7-3-2-4-8-16)15-18(19)23-20(26)24(13-5-11-21)14-6-12-22/h2-4,7-10,15H,5-6,13-14H2,1H3,(H,23,26)
InChIKeyFGORGJFJSIOAFC-UHFFFAOYSA-N
XLogP4.19
TPSA72.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxy-2-phenylethyl)-3-(2-methoxy-5-phenylphenyl)-1-methylthiourea
CID 3691776
(2-ethoxy-5-phenylphenyl)thiourea
CID 169357905
1,1-dibenzyl-3-(2-methoxyphenyl)thiourea
CID 3583218
1-(2-methoxy-5-phenylphenyl)-3-(2-methylphenyl)urea
CID 2237740
(2-methoxy-5-phenylanilino)azanium chloride
CID 11368724
3-(2-methoxy-5-methylphenyl)-1,1-bis(prop-2-enyl)thiourea
CID 970405
1-(2-cyanoethyl)-3-(2-methoxy-5-methylphenyl)-1-methylurea
CID 3859282
ethyl 3-[(2-methoxy-5-phenylphenyl)carbamothioylamino]butanoate
CID 4994448
1-benzyl-1-(2-cyanoethyl)-3-(2,4-dimethoxyphenyl)urea
CID 3325887
2-methoxy-N-[(2-methylphenyl)methyl]-5-phenylaniline
CID 2846564
(1Z)-2-amino-2-imino-N-(2-methoxy-5-phenylanilino)ethanimidoyl cyanide
CID 172932129
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-methoxy-5-phenylphenyl)thiourea
CID 23908367

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-cyanoethyl)-3-(2-methoxy-5-phenylphenyl)thiourea?
The IUPAC name of 1,1-bis(2-cyanoethyl)-3-(2-methoxy-5-phenylphenyl)thiourea (CID 5006922) is 1,1-bis(2-cyanoethyl)-3-(2-methoxy-5-phenylphenyl)thiourea.
What is the SMILES notation for 1,1-bis(2-cyanoethyl)-3-(2-methoxy-5-phenylphenyl)thiourea?
The canonical SMILES for 1,1-bis(2-cyanoethyl)-3-(2-methoxy-5-phenylphenyl)thiourea is COc1ccc(-c2ccccc2)cc1NC(=S)N(CCC#N)CCC#N.
What is the InChIKey of 1,1-bis(2-cyanoethyl)-3-(2-methoxy-5-phenylphenyl)thiourea?
The InChIKey is FGORGJFJSIOAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-25-19-10-9-17(16-7-3-2-4-8-16)15-18(19)23-20(26)24(13-5-11-21)14-6-12-22/h2-4,7-10,15H,5-6,13-14H2,1H3,(H,23,26).
What are the key properties of 1,1-bis(2-cyanoethyl)-3-(2-methoxy-5-phenylphenyl)thiourea?
1,1-bis(2-cyanoethyl)-3-(2-methoxy-5-phenylphenyl)thiourea has a molecular weight of 364.47 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-cyanoethyl)-3-(2-methoxy-5-phenylphenyl)thiourea is sourced from PubChem (CID 5006922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).