(3S,4E)-N,N-diethyl-2-methyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine

C18H27N4PS — CID 11913499

IUPAC(3S,4E)-N,N-diethyl-2-methyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
SMILESCCN(CC)[P@@]1(=S)/C(=C2/N(C)c3ccccc3C2(C)C)C=NN1C
InChIInChI=1S/C18H27N4PS/c1-7-22(8-2)23(24)16(13-19-21(23)6)17-18(3,4)14-11-9-10-12-15(14)20(17)5/h9-13H,7-8H2,1-6H3/b17-16+/t23-/m1/s1
InChIKeyBZNNIBFFVRNNEL-KXKTWFEWSA-N
MW362.48 g/mol
LogP4.21
Rot. Bonds3

About (3S,4E)-N,N-diethyl-2-methyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine

(3S,4E)-N,N-diethyl-2-methyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine (PubChem CID 11913499) has the molecular formula C18H27N4PS and a molecular weight of 362.48 g/mol. Its IUPAC name is (3S,4E)-N,N-diethyl-2-methyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine.

Molecular Properties

Compound Name(3S,4E)-N,N-diethyl-2-methyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
PubChem CID11913499
Molecular FormulaC18H27N4PS
Molecular Weight362.48 g/mol
Exact Mass362.17
IUPAC Name(3S,4E)-N,N-diethyl-2-methyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
SMILESCCN(CC)[P@@]1(=S)/C(=C2/N(C)c3ccccc3C2(C)C)C=NN1C
InChIInChI=1S/C18H27N4PS/c1-7-22(8-2)23(24)16(13-19-21(23)6)17-18(3,4)14-11-9-10-12-15(14)20(17)5/h9-13H,7-8H2,1-6H3/b17-16+/t23-/m1/s1
InChIKeyBZNNIBFFVRNNEL-KXKTWFEWSA-N
XLogP4.21
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4E)-N,N-diethyl-2-methyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?
The IUPAC name of (3S,4E)-N,N-diethyl-2-methyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine (CID 11913499) is (3S,4E)-N,N-diethyl-2-methyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine.
What is the SMILES notation for (3S,4E)-N,N-diethyl-2-methyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?
The canonical SMILES for (3S,4E)-N,N-diethyl-2-methyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine is CCN(CC)[P@@]1(=S)/C(=C2/N(C)c3ccccc3C2(C)C)C=NN1C.
What is the InChIKey of (3S,4E)-N,N-diethyl-2-methyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?
The InChIKey is BZNNIBFFVRNNEL-KXKTWFEWSA-N. The full InChI is InChI=1S/C18H27N4PS/c1-7-22(8-2)23(24)16(13-19-21(23)6)17-18(3,4)14-11-9-10-12-15(14)20(17)5/h9-13H,7-8H2,1-6H3/b17-16+/t23-/m1/s1.
What are the key properties of (3S,4E)-N,N-diethyl-2-methyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?
(3S,4E)-N,N-diethyl-2-methyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine has a molecular weight of 362.48 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E)-N,N-diethyl-2-methyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine is sourced from PubChem (CID 11913499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).