3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-phenylethylcarbamothioyl)amino]propyl-dimethylazanium

C18H30N3O2S2+ — CID 9097755

IUPAC3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-phenylethylcarbamothioyl)amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(C(=S)NCCc1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H29N3O2S2/c1-20(2)12-6-13-21(17-10-14-25(22,23)15-17)18(24)19-11-9-16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-15H2,1-2H3,(H,19,24)/p+1/t17-/m1/s1
InChIKeyAOPJGDBHLONKAR-QGZVFWFLSA-O
MW384.59 g/mol
LogP0.13
Rot. Bonds8

About 3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-phenylethylcarbamothioyl)amino]propyl-dimethylazanium

3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-phenylethylcarbamothioyl)amino]propyl-dimethylazanium (PubChem CID 9097755) has the molecular formula C18H30N3O2S2+ and a molecular weight of 384.59 g/mol. Its IUPAC name is 3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-phenylethylcarbamothioyl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-phenylethylcarbamothioyl)amino]propyl-dimethylazanium
PubChem CID9097755
Molecular FormulaC18H30N3O2S2+
Molecular Weight384.59 g/mol
Exact Mass384.18
IUPAC Name3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-phenylethylcarbamothioyl)amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(C(=S)NCCc1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H29N3O2S2/c1-20(2)12-6-13-21(17-10-14-25(22,23)15-17)18(24)19-11-9-16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-15H2,1-2H3,(H,19,24)/p+1/t17-/m1/s1
InChIKeyAOPJGDBHLONKAR-QGZVFWFLSA-O
XLogP0.13
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.59
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 9231953
3-[(4-chlorophenyl)carbamothioyl-[(3S)-1,1-dioxothiolan-3-yl]amino]propyl-dimethylazanium
CID 9097743
3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8770076
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylethyl)oxamide
CID 108505849
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3-phenylpropyl)acetamide
CID 113165013
2-[(3-bromophenyl)carbamothioyl-[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl-dimethylazanium
CID 9237348
1-benzyl-3-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 8677912
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)thiourea
CID 9098090
1-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-(3-phenylpropyl)cyclopropane-1,2-dicarboxamide
CID 109138824
1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-prop-2-enylthiourea
CID 7178866
3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
CID 108871318
3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 8785848

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-phenylethylcarbamothioyl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-phenylethylcarbamothioyl)amino]propyl-dimethylazanium (CID 9097755) is 3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-phenylethylcarbamothioyl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-phenylethylcarbamothioyl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-phenylethylcarbamothioyl)amino]propyl-dimethylazanium is C[NH+](C)CCCN(C(=S)NCCc1ccccc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-phenylethylcarbamothioyl)amino]propyl-dimethylazanium?
The InChIKey is AOPJGDBHLONKAR-QGZVFWFLSA-O. The full InChI is InChI=1S/C18H29N3O2S2/c1-20(2)12-6-13-21(17-10-14-25(22,23)15-17)18(24)19-11-9-16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-15H2,1-2H3,(H,19,24)/p+1/t17-/m1/s1.
What are the key properties of 3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-phenylethylcarbamothioyl)amino]propyl-dimethylazanium?
3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-phenylethylcarbamothioyl)amino]propyl-dimethylazanium has a molecular weight of 384.59 g/mol, XLogP of 0.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-phenylethylcarbamothioyl)amino]propyl-dimethylazanium is sourced from PubChem (CID 9097755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).