N-ethyl-N-[ethyl-[(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]ethanamine

C18H29N2PS — CID 5227656

IUPACN-ethyl-N-[ethyl-[(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]ethanamine
SMILESCCN(CC)P(=S)(C=C1N(C)c2ccccc2C1(C)C)CC
InChIInChI=1S/C18H29N2PS/c1-7-20(8-2)21(22,9-3)14-17-18(4,5)15-12-10-11-13-16(15)19(17)6/h10-14H,7-9H2,1-6H3
InChIKeyAQLWASPJJLZYSQ-UHFFFAOYSA-N
MW336.49 g/mol
LogP5.01
Rot. Bonds5

About N-ethyl-N-[ethyl-[(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]ethanamine

N-ethyl-N-[ethyl-[(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]ethanamine (PubChem CID 5227656) has the molecular formula C18H29N2PS and a molecular weight of 336.49 g/mol. Its IUPAC name is N-ethyl-N-[ethyl-[(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[ethyl-[(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]ethanamine
PubChem CID5227656
Molecular FormulaC18H29N2PS
Molecular Weight336.49 g/mol
Exact Mass336.18
IUPAC NameN-ethyl-N-[ethyl-[(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]ethanamine
SMILESCCN(CC)P(=S)(C=C1N(C)c2ccccc2C1(C)C)CC
InChIInChI=1S/C18H29N2PS/c1-7-20(8-2)21(22,9-3)14-17-18(4,5)15-12-10-11-13-16(15)19(17)6/h10-14H,7-9H2,1-6H3
InChIKeyAQLWASPJJLZYSQ-UHFFFAOYSA-N
XLogP5.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.49
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-[ethyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]ethanamine
CID 11913497
N-ethyl-N-[ethyl-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]ethanamine
CID 2327517
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
(5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)-sulfanylidene-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane
CID 6034790
1,3,3-trimethyl-2-(nitrosomethylidene)indole
CID 4625557
morpholin-4-yl-phenyl-sulfanylidene-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-lambda5-phosphane
CID 2331348
9,9,10-trimethylacridine
CID 610451
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
dimethyl-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]azanium
CID 18526952
2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-4,5-dihydro-1,3-thiazole
CID 2345362
(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
CID 2330522
2-[(1,3,3-trimethylindol-2-ylidene)methyl]-4,5-dihydro-1,3-thiazole
CID 3673549

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[ethyl-[(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]ethanamine?
The IUPAC name of N-ethyl-N-[ethyl-[(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]ethanamine (CID 5227656) is N-ethyl-N-[ethyl-[(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]ethanamine.
What is the SMILES notation for N-ethyl-N-[ethyl-[(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]ethanamine?
The canonical SMILES for N-ethyl-N-[ethyl-[(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]ethanamine is CCN(CC)P(=S)(C=C1N(C)c2ccccc2C1(C)C)CC.
What is the InChIKey of N-ethyl-N-[ethyl-[(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]ethanamine?
The InChIKey is AQLWASPJJLZYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N2PS/c1-7-20(8-2)21(22,9-3)14-17-18(4,5)15-12-10-11-13-16(15)19(17)6/h10-14H,7-9H2,1-6H3.
What are the key properties of N-ethyl-N-[ethyl-[(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]ethanamine?
N-ethyl-N-[ethyl-[(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]ethanamine has a molecular weight of 336.49 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[ethyl-[(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]ethanamine is sourced from PubChem (CID 5227656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).