1-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-3-phenylthiourea

C19H20N4S — CID 110508605

IUPAC1-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-3-phenylthiourea
SMILESCCn1c(C)c(/C=N/NC(=S)Nc2ccccc2)c2ccccc21
InChIInChI=1S/C19H20N4S/c1-3-23-14(2)17(16-11-7-8-12-18(16)23)13-20-22-19(24)21-15-9-5-4-6-10-15/h4-13H,3H2,1-2H3,(H2,21,22,24)/b20-13+
InChIKeyISROWRLMKFGBSY-DEDYPNTBSA-N
MW336.46 g/mol
LogP4.29
Rot. Bonds4

About 1-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-3-phenylthiourea

1-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-3-phenylthiourea (PubChem CID 110508605) has the molecular formula C19H20N4S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-3-phenylthiourea
PubChem CID110508605
Molecular FormulaC19H20N4S
Molecular Weight336.46 g/mol
Exact Mass336.14
IUPAC Name1-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-3-phenylthiourea
SMILESCCn1c(C)c(/C=N/NC(=S)Nc2ccccc2)c2ccccc21
InChIInChI=1S/C19H20N4S/c1-3-23-14(2)17(16-11-7-8-12-18(16)23)13-20-22-19(24)21-15-9-5-4-6-10-15/h4-13H,3H2,1-2H3,(H2,21,22,24)/b20-13+
InChIKeyISROWRLMKFGBSY-DEDYPNTBSA-N
XLogP4.29
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[(1-ethyl-2-methylindol-3-yl)methylideneamino]thiourea
CID 3642739
2-amino-N-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]benzamide
CID 110512126
2-bromo-N-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]benzamide
CID 17245319
1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenylthiourea
CID 932713
N-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 126259376
1-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-ethylthiourea
CID 4260907
2,4-dichloro-N-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]benzamide
CID 126375327
1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea
CID 5417284
1-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea
CID 110508330
N-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 110526283
1-[(E)-(4-ethylphenyl)methylideneamino]-3-phenylthiourea
CID 7264044
(2S)-N-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-2-(2-methoxyanilino)propanamide
CID 39819226

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-3-phenylthiourea (CID 110508605) is 1-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-3-phenylthiourea is CCn1c(C)c(/C=N/NC(=S)Nc2ccccc2)c2ccccc21.
What is the InChIKey of 1-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-3-phenylthiourea?
The InChIKey is ISROWRLMKFGBSY-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H20N4S/c1-3-23-14(2)17(16-11-7-8-12-18(16)23)13-20-22-19(24)21-15-9-5-4-6-10-15/h4-13H,3H2,1-2H3,(H2,21,22,24)/b20-13+.
What are the key properties of 1-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-3-phenylthiourea?
1-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-3-phenylthiourea has a molecular weight of 336.46 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 110508605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).