3-[(4-chlorophenyl)carbamothioyl-[(3S)-1,1-dioxothiolan-3-yl]amino]propyl-dimethylazanium

C16H25ClN3O2S2+ — CID 9097743

IUPAC3-[(4-chlorophenyl)carbamothioyl-[(3S)-1,1-dioxothiolan-3-yl]amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(C(=S)Nc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H24ClN3O2S2/c1-19(2)9-3-10-20(15-8-11-24(21,22)12-15)16(23)18-14-6-4-13(17)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H,18,23)/p+1/t15-/m0/s1
InChIKeyXMDUWQTWWQXZFI-HNNXBMFYSA-O
MW390.98 g/mol
LogP1.06
Rot. Bonds6

About 3-[(4-chlorophenyl)carbamothioyl-[(3S)-1,1-dioxothiolan-3-yl]amino]propyl-dimethylazanium

3-[(4-chlorophenyl)carbamothioyl-[(3S)-1,1-dioxothiolan-3-yl]amino]propyl-dimethylazanium (PubChem CID 9097743) has the molecular formula C16H25ClN3O2S2+ and a molecular weight of 390.98 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)carbamothioyl-[(3S)-1,1-dioxothiolan-3-yl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(4-chlorophenyl)carbamothioyl-[(3S)-1,1-dioxothiolan-3-yl]amino]propyl-dimethylazanium
PubChem CID9097743
Molecular FormulaC16H25ClN3O2S2+
Molecular Weight390.98 g/mol
Exact Mass390.11
IUPAC Name3-[(4-chlorophenyl)carbamothioyl-[(3S)-1,1-dioxothiolan-3-yl]amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(C(=S)Nc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H24ClN3O2S2/c1-19(2)9-3-10-20(15-8-11-24(21,22)12-15)16(23)18-14-6-4-13(17)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H,18,23)/p+1/t15-/m0/s1
InChIKeyXMDUWQTWWQXZFI-HNNXBMFYSA-O
XLogP1.06
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.98
LogP ≤ 51.06
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

3-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(3-methoxypropyl)thiourea
CID 9098072
3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(3-methoxypropyl)thiourea
CID 21008687
2-[(3-bromophenyl)carbamothioyl-[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl-dimethylazanium
CID 9237348
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)-1-(3-methoxypropyl)thiourea
CID 9098075
3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-phenylethylcarbamothioyl)amino]propyl-dimethylazanium
CID 9097755
3-(4-chlorophenyl)-1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 9283988
1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea
CID 8682331
1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 8682291
1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(4-propan-2-ylphenyl)thiourea
CID 8681124
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-propylthiourea
CID 8683186
1-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea
CID 8683147
3-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-methoxyethyl)urea
CID 7222566

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)carbamothioyl-[(3S)-1,1-dioxothiolan-3-yl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[(4-chlorophenyl)carbamothioyl-[(3S)-1,1-dioxothiolan-3-yl]amino]propyl-dimethylazanium (CID 9097743) is 3-[(4-chlorophenyl)carbamothioyl-[(3S)-1,1-dioxothiolan-3-yl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(4-chlorophenyl)carbamothioyl-[(3S)-1,1-dioxothiolan-3-yl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(4-chlorophenyl)carbamothioyl-[(3S)-1,1-dioxothiolan-3-yl]amino]propyl-dimethylazanium is C[NH+](C)CCCN(C(=S)Nc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(4-chlorophenyl)carbamothioyl-[(3S)-1,1-dioxothiolan-3-yl]amino]propyl-dimethylazanium?
The InChIKey is XMDUWQTWWQXZFI-HNNXBMFYSA-O. The full InChI is InChI=1S/C16H24ClN3O2S2/c1-19(2)9-3-10-20(15-8-11-24(21,22)12-15)16(23)18-14-6-4-13(17)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H,18,23)/p+1/t15-/m0/s1.
What are the key properties of 3-[(4-chlorophenyl)carbamothioyl-[(3S)-1,1-dioxothiolan-3-yl]amino]propyl-dimethylazanium?
3-[(4-chlorophenyl)carbamothioyl-[(3S)-1,1-dioxothiolan-3-yl]amino]propyl-dimethylazanium has a molecular weight of 390.98 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)carbamothioyl-[(3S)-1,1-dioxothiolan-3-yl]amino]propyl-dimethylazanium is sourced from PubChem (CID 9097743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).