N,N-diethyl-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-2-amine

C12H18N3PS2 — CID 12516349

IUPACN,N-diethyl-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-2-amine
SMILESCCN(CC)P1SC(SC)=NN1c1ccccc1
InChIInChI=1S/C12H18N3PS2/c1-4-14(5-2)16-15(13-12(17-3)18-16)11-9-7-6-8-10-11/h6-10H,4-5H2,1-3H3
InChIKeyBNQNHPLUFFVTIV-UHFFFAOYSA-N
MW299.41 g/mol
LogP4.44
Rot. Bonds4

About N,N-diethyl-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-2-amine

N,N-diethyl-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-2-amine (PubChem CID 12516349) has the molecular formula C12H18N3PS2 and a molecular weight of 299.41 g/mol. Its IUPAC name is N,N-diethyl-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-2-amine.

Molecular Properties

Compound NameN,N-diethyl-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-2-amine
PubChem CID12516349
Molecular FormulaC12H18N3PS2
Molecular Weight299.41 g/mol
Exact Mass299.07
IUPAC NameN,N-diethyl-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-2-amine
SMILESCCN(CC)P1SC(SC)=NN1c1ccccc1
InChIInChI=1S/C12H18N3PS2/c1-4-14(5-2)16-15(13-12(17-3)18-16)11-9-7-6-8-10-11/h6-10H,4-5H2,1-3H3
InChIKeyBNQNHPLUFFVTIV-UHFFFAOYSA-N
XLogP4.44
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphole
CID 12516348
N,N-dimethyl-4-(5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-2-yl)aniline
CID 134912323
5-methylsulfanyl-3-phenyl-2H-1,3,4-thiadiazole
CID 20296820
Dimethylamino-(ethyliminomethylidene)-phenylazanium
CID 54524594
3-phenyl-2H-1,3,4-thiadiazole-2-thiol
CID 57305229
N,N-bis(diethylamino)aniline;hydrochloride
CID 68124767
2-Chloro-5-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3,4,2lambda5-thiadiazaphosphole
CID 12516369
Bis(diethylamino)-phenyliminophosphanium
CID 13095365
5-methylsulfanyl-3-phenyl-N,N-di(propan-2-yl)-1,3,4,2-thiadiazaphosphol-2-amine
CID 15761682
N,N-diethyl-5-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3,4,2lambda5-thiadiazaphosphol-2-amine
CID 15761707
N,N-bis(diethylamino)aniline
CID 68124768
CID 101704855
CID 101704855

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-2-amine?
The IUPAC name of N,N-diethyl-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-2-amine (CID 12516349) is N,N-diethyl-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-2-amine.
What is the SMILES notation for N,N-diethyl-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-2-amine?
The canonical SMILES for N,N-diethyl-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-2-amine is CCN(CC)P1SC(SC)=NN1c1ccccc1.
What is the InChIKey of N,N-diethyl-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-2-amine?
The InChIKey is BNQNHPLUFFVTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N3PS2/c1-4-14(5-2)16-15(13-12(17-3)18-16)11-9-7-6-8-10-11/h6-10H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-2-amine?
N,N-diethyl-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-2-amine has a molecular weight of 299.41 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-2-amine is sourced from PubChem (CID 12516349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).