1-ethyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]thiourea

C19H19N5O2S — CID 3515922

IUPAC1-ethyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]thiourea
SMILESCCNC(=S)NN=Cc1cn(Cc2cccc([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C19H19N5O2S/c1-2-20-19(27)22-21-11-15-13-23(18-9-4-3-8-17(15)18)12-14-6-5-7-16(10-14)24(25)26/h3-11,13H,2,12H2,1H3,(H2,20,22,27)
InChIKeyWNFYJBLBWPWIDG-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.42
Rot. Bonds6

About 1-ethyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]thiourea

1-ethyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]thiourea (PubChem CID 3515922) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-ethyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]thiourea
PubChem CID3515922
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name1-ethyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]thiourea
SMILESCCNC(=S)NN=Cc1cn(Cc2cccc([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C19H19N5O2S/c1-2-20-19(27)22-21-11-15-13-23(18-9-4-3-8-17(15)18)12-14-6-5-7-16(10-14)24(25)26/h3-11,13H,2,12H2,1H3,(H2,20,22,27)
InChIKeyWNFYJBLBWPWIDG-UHFFFAOYSA-N
XLogP3.42
TPSA84.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-nitrophenyl)-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 3954599
5-nitro-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 3523460
N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-3-nitrobenzamide
CID 126222273
N-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 1049161
2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-phenylacetamide
CID 3582277
1-ethyl-3-[(Z)-[4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6036054
2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide
CID 3309799
2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-4-nitrophenolate
CID 6993529
1-ethyl-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135750481
1-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 126378408
(E)-2-(4-methylphenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 21375161
N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-nitroaniline
CID 110506443

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]thiourea (CID 3515922) is 1-ethyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]thiourea is CCNC(=S)NN=Cc1cn(Cc2cccc([N+](=O)[O-])c2)c2ccccc12.
What is the InChIKey of 1-ethyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]thiourea?
The InChIKey is WNFYJBLBWPWIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-2-20-19(27)22-21-11-15-13-23(18-9-4-3-8-17(15)18)12-14-6-5-7-16(10-14)24(25)26/h3-11,13H,2,12H2,1H3,(H2,20,22,27).
What are the key properties of 1-ethyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]thiourea?
1-ethyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]thiourea has a molecular weight of 381.46 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]thiourea is sourced from PubChem (CID 3515922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).