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

C13H16N4S — CID 3642739

IUPAC[(1-ethyl-2-methylindol-3-yl)methylideneamino]thiourea
SMILESCCn1c(C)c(C=NNC(N)=S)c2ccccc21
InChIInChI=1S/C13H16N4S/c1-3-17-9(2)11(8-15-16-13(14)18)10-6-4-5-7-12(10)17/h4-8H,3H2,1-2H3,(H3,14,16,18)
InChIKeyRQXBARXJJMVGQV-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.14
Rot. Bonds3

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

[(1-ethyl-2-methylindol-3-yl)methylideneamino]thiourea (PubChem CID 3642739) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is [(1-ethyl-2-methylindol-3-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(1-ethyl-2-methylindol-3-yl)methylideneamino]thiourea
PubChem CID3642739
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name[(1-ethyl-2-methylindol-3-yl)methylideneamino]thiourea
SMILESCCn1c(C)c(C=NNC(N)=S)c2ccccc21
InChIInChI=1S/C13H16N4S/c1-3-17-9(2)11(8-15-16-13(14)18)10-6-4-5-7-12(10)17/h4-8H,3H2,1-2H3,(H3,14,16,18)
InChIKeyRQXBARXJJMVGQV-UHFFFAOYSA-N
XLogP2.14
TPSA55.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-3-phenylthiourea
CID 110508605
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
N-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 126259376
[(Z)-(1-ethylindol-2-yl)methylideneamino]thiourea
CID 5380681
[(Z)-(10-methylanthracen-9-yl)methylideneamino]thiourea
CID 126008593
2,4-dichloro-N-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]benzamide
CID 126375327
1-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-ethylthiourea
CID 4260907
N-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 110526283
[(E)-(1-hexyl-4-hydroxy-2-oxoquinolin-3-yl)methylideneamino]thiourea
CID 135928582
(2S)-N-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-2-(2-methoxyanilino)propanamide
CID 39819226
(anthracen-9-ylmethylideneamino)thiourea
CID 668113

Frequently Asked Questions

What is the IUPAC name of [(1-ethyl-2-methylindol-3-yl)methylideneamino]thiourea?
The IUPAC name of [(1-ethyl-2-methylindol-3-yl)methylideneamino]thiourea (CID 3642739) is [(1-ethyl-2-methylindol-3-yl)methylideneamino]thiourea.
What is the SMILES notation for [(1-ethyl-2-methylindol-3-yl)methylideneamino]thiourea?
The canonical SMILES for [(1-ethyl-2-methylindol-3-yl)methylideneamino]thiourea is CCn1c(C)c(C=NNC(N)=S)c2ccccc21.
What is the InChIKey of [(1-ethyl-2-methylindol-3-yl)methylideneamino]thiourea?
The InChIKey is RQXBARXJJMVGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-3-17-9(2)11(8-15-16-13(14)18)10-6-4-5-7-12(10)17/h4-8H,3H2,1-2H3,(H3,14,16,18).
What are the key properties of [(1-ethyl-2-methylindol-3-yl)methylideneamino]thiourea?
[(1-ethyl-2-methylindol-3-yl)methylideneamino]thiourea has a molecular weight of 260.37 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-ethyl-2-methylindol-3-yl)methylideneamino]thiourea is sourced from PubChem (CID 3642739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).