[(1R)-2-(ethylcarbamothioylamino)-1-phenylethyl]-dimethylazanium

C13H22N3S+ — CID 8014260

IUPAC[(1R)-2-(ethylcarbamothioylamino)-1-phenylethyl]-dimethylazanium
SMILESCCNC(=S)NC[C@@H](c1ccccc1)[NH+](C)C
InChIInChI=1S/C13H21N3S/c1-4-14-13(17)15-10-12(16(2)3)11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3,(H2,14,15,17)/p+1/t12-/m0/s1
InChIKeyVYECNTXGRKHEDW-LBPRGKRZSA-O
MW252.41 g/mol
LogP0.36
Rot. Bonds5

About [(1R)-2-(ethylcarbamothioylamino)-1-phenylethyl]-dimethylazanium

[(1R)-2-(ethylcarbamothioylamino)-1-phenylethyl]-dimethylazanium (PubChem CID 8014260) has the molecular formula C13H22N3S+ and a molecular weight of 252.41 g/mol. Its IUPAC name is [(1R)-2-(ethylcarbamothioylamino)-1-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-2-(ethylcarbamothioylamino)-1-phenylethyl]-dimethylazanium
PubChem CID8014260
Molecular FormulaC13H22N3S+
Molecular Weight252.41 g/mol
Exact Mass252.15
IUPAC Name[(1R)-2-(ethylcarbamothioylamino)-1-phenylethyl]-dimethylazanium
SMILESCCNC(=S)NC[C@@H](c1ccccc1)[NH+](C)C
InChIInChI=1S/C13H21N3S/c1-4-14-13(17)15-10-12(16(2)3)11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3,(H2,14,15,17)/p+1/t12-/m0/s1
InChIKeyVYECNTXGRKHEDW-LBPRGKRZSA-O
XLogP0.36
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-(benzylcarbamothioylamino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 8771351
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium
CID 8742807
dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium
CID 8659697
[(1S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-1-phenylethyl]-dimethylazanium
CID 2117468
[(1S)-2-[[2-(4-bromophenyl)acetyl]amino]-1-phenylethyl]-dimethylazanium
CID 2098274
[(1R)-2-[(3,5-difluorobenzoyl)amino]-1-phenylethyl]-dimethylazanium
CID 7897281
[(1S)-1-(furan-2-yl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium
CID 7945088
dimethyl-[(1R)-1-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]azanium
CID 2408731
1-ethyl-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
CID 8696622
[(1R)-2-[(4-butoxybenzoyl)amino]-1-phenylethyl]-dimethylazanium
CID 2433840
1-ethyl-3-(2-propan-2-ylphenyl)thiourea
CID 8626597
1-[(2R)-2-(diethylamino)-2-phenylethyl]-3-(2-phenylethyl)thiourea
CID 8696752

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(ethylcarbamothioylamino)-1-phenylethyl]-dimethylazanium?
The IUPAC name of [(1R)-2-(ethylcarbamothioylamino)-1-phenylethyl]-dimethylazanium (CID 8014260) is [(1R)-2-(ethylcarbamothioylamino)-1-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-2-(ethylcarbamothioylamino)-1-phenylethyl]-dimethylazanium?
The canonical SMILES for [(1R)-2-(ethylcarbamothioylamino)-1-phenylethyl]-dimethylazanium is CCNC(=S)NC[C@@H](c1ccccc1)[NH+](C)C.
What is the InChIKey of [(1R)-2-(ethylcarbamothioylamino)-1-phenylethyl]-dimethylazanium?
The InChIKey is VYECNTXGRKHEDW-LBPRGKRZSA-O. The full InChI is InChI=1S/C13H21N3S/c1-4-14-13(17)15-10-12(16(2)3)11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3,(H2,14,15,17)/p+1/t12-/m0/s1.
What are the key properties of [(1R)-2-(ethylcarbamothioylamino)-1-phenylethyl]-dimethylazanium?
[(1R)-2-(ethylcarbamothioylamino)-1-phenylethyl]-dimethylazanium has a molecular weight of 252.41 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(ethylcarbamothioylamino)-1-phenylethyl]-dimethylazanium is sourced from PubChem (CID 8014260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).