1-[(E)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea

C25H21N5OS — CID 156580101

IUPAC1-[(E)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N/N=C/c2cn(Cc3ccccc3C#N)c3ccccc23)cc1
InChIInChI=1S/C25H21N5OS/c1-31-22-12-10-21(11-13-22)28-25(32)29-27-15-20-17-30(24-9-5-4-8-23(20)24)16-19-7-3-2-6-18(19)14-26/h2-13,15,17H,16H2,1H3,(H2,28,29,32)/b27-15+
InChIKeyYCRKQEJWKOJYMG-JFLMPSFJSA-N
MW439.54 g/mol
LogP4.89
Rot. Bonds6

About 1-[(E)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea

1-[(E)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea (PubChem CID 156580101) has the molecular formula C25H21N5OS and a molecular weight of 439.54 g/mol. Its IUPAC name is 1-[(E)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea
PubChem CID156580101
Molecular FormulaC25H21N5OS
Molecular Weight439.54 g/mol
Exact Mass439.15
IUPAC Name1-[(E)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N/N=C/c2cn(Cc3ccccc3C#N)c3ccccc23)cc1
InChIInChI=1S/C25H21N5OS/c1-31-22-12-10-21(11-13-22)28-25(32)29-27-15-20-17-30(24-9-5-4-8-23(20)24)16-19-7-3-2-6-18(19)14-26/h2-13,15,17H,16H2,1H3,(H2,28,29,32)/b27-15+
InChIKeyYCRKQEJWKOJYMG-JFLMPSFJSA-N
XLogP4.89
TPSA74.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_I(3)', '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

N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126396339
N-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 4665748
[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]urea
CID 3906318
2-cyano-N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 5424462
N-[(E)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-5-methylfuran-2-carboxamide
CID 21370346
2-(4-chlorophenyl)-N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126376770
(E)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 21234574
N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126365283
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126150640
1-(4-methylphenyl)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]thiourea
CID 3946085
(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 22300098
2,4-dimethoxy-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]benzamide
CID 6187592

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[(E)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea (CID 156580101) is 1-[(E)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(E)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(E)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)N/N=C/c2cn(Cc3ccccc3C#N)c3ccccc23)cc1.
What is the InChIKey of 1-[(E)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea?
The InChIKey is YCRKQEJWKOJYMG-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H21N5OS/c1-31-22-12-10-21(11-13-22)28-25(32)29-27-15-20-17-30(24-9-5-4-8-23(20)24)16-19-7-3-2-6-18(19)14-26/h2-13,15,17H,16H2,1H3,(H2,28,29,32)/b27-15+.
What are the key properties of 1-[(E)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea?
1-[(E)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea has a molecular weight of 439.54 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 156580101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).