1-[(E)-(4,6-dimethoxy-3-phenyl-1H-indol-7-yl)methylideneamino]-3-ethylthiourea

C20H22N4O2S — CID 163196201

IUPAC1-[(E)-(4,6-dimethoxy-3-phenyl-1H-indol-7-yl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1c(OC)cc(OC)c2c(-c3ccccc3)c[nH]c12
InChIInChI=1S/C20H22N4O2S/c1-4-21-20(27)24-23-12-15-16(25-2)10-17(26-3)18-14(11-22-19(15)18)13-8-6-5-7-9-13/h5-12,22H,4H2,1-3H3,(H2,21,24,27)/b23-12+
InChIKeyIHBOSFVKZFSQRM-FSJBWODESA-N
MW382.49 g/mol
LogP3.67
Rot. Bonds6

About 1-[(E)-(4,6-dimethoxy-3-phenyl-1H-indol-7-yl)methylideneamino]-3-ethylthiourea

1-[(E)-(4,6-dimethoxy-3-phenyl-1H-indol-7-yl)methylideneamino]-3-ethylthiourea (PubChem CID 163196201) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-[(E)-(4,6-dimethoxy-3-phenyl-1H-indol-7-yl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-(4,6-dimethoxy-3-phenyl-1H-indol-7-yl)methylideneamino]-3-ethylthiourea
PubChem CID163196201
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name1-[(E)-(4,6-dimethoxy-3-phenyl-1H-indol-7-yl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1c(OC)cc(OC)c2c(-c3ccccc3)c[nH]c12
InChIInChI=1S/C20H22N4O2S/c1-4-21-20(27)24-23-12-15-16(25-2)10-17(26-3)18-14(11-22-19(15)18)13-8-6-5-7-9-13/h5-12,22H,4H2,1-3H3,(H2,21,24,27)/b23-12+
InChIKeyIHBOSFVKZFSQRM-FSJBWODESA-N
XLogP3.67
TPSA70.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.67
H-Bond Donors ≤ 53
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

1-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 6269940
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4196371
1-[(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-3-ethylthiourea
CID 5197013
1-[(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3622824
1-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728702
[4-[(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 4091558
[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 6007667
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730853
[1-[(ethylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 4643866
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6902686
1-ethyl-3-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7710641
1-ethyl-3-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea
CID 135846336

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4,6-dimethoxy-3-phenyl-1H-indol-7-yl)methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-(4,6-dimethoxy-3-phenyl-1H-indol-7-yl)methylideneamino]-3-ethylthiourea (CID 163196201) is 1-[(E)-(4,6-dimethoxy-3-phenyl-1H-indol-7-yl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-(4,6-dimethoxy-3-phenyl-1H-indol-7-yl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-(4,6-dimethoxy-3-phenyl-1H-indol-7-yl)methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C/c1c(OC)cc(OC)c2c(-c3ccccc3)c[nH]c12.
What is the InChIKey of 1-[(E)-(4,6-dimethoxy-3-phenyl-1H-indol-7-yl)methylideneamino]-3-ethylthiourea?
The InChIKey is IHBOSFVKZFSQRM-FSJBWODESA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-4-21-20(27)24-23-12-15-16(25-2)10-17(26-3)18-14(11-22-19(15)18)13-8-6-5-7-9-13/h5-12,22H,4H2,1-3H3,(H2,21,24,27)/b23-12+.
What are the key properties of 1-[(E)-(4,6-dimethoxy-3-phenyl-1H-indol-7-yl)methylideneamino]-3-ethylthiourea?
1-[(E)-(4,6-dimethoxy-3-phenyl-1H-indol-7-yl)methylideneamino]-3-ethylthiourea has a molecular weight of 382.49 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4,6-dimethoxy-3-phenyl-1H-indol-7-yl)methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 163196201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).