[(1R)-2-[(2,6-dimethylphenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium

C17H24N3S2+ — CID 8684306

IUPAC[(1R)-2-[(2,6-dimethylphenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium
SMILESCc1cccc(C)c1NC(=S)NC[C@H](c1cccs1)[NH+](C)C
InChIInChI=1S/C17H23N3S2/c1-12-7-5-8-13(2)16(12)19-17(21)18-11-14(20(3)4)15-9-6-10-22-15/h5-10,14H,11H2,1-4H3,(H2,18,19,21)/p+1/t14-/m1/s1
InChIKeyBDFGAEFMWQVWGV-CQSZACIVSA-O
MW334.53 g/mol
LogP2.54
Rot. Bonds5

About [(1R)-2-[(2,6-dimethylphenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium

[(1R)-2-[(2,6-dimethylphenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium (PubChem CID 8684306) has the molecular formula C17H24N3S2+ and a molecular weight of 334.53 g/mol. Its IUPAC name is [(1R)-2-[(2,6-dimethylphenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-2-[(2,6-dimethylphenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium
PubChem CID8684306
Molecular FormulaC17H24N3S2+
Molecular Weight334.53 g/mol
Exact Mass334.14
IUPAC Name[(1R)-2-[(2,6-dimethylphenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium
SMILESCc1cccc(C)c1NC(=S)NC[C@H](c1cccs1)[NH+](C)C
InChIInChI=1S/C17H23N3S2/c1-12-7-5-8-13(2)16(12)19-17(21)18-11-14(20(3)4)15-9-6-10-22-15/h5-10,14H,11H2,1-4H3,(H2,18,19,21)/p+1/t14-/m1/s1
InChIKeyBDFGAEFMWQVWGV-CQSZACIVSA-O
XLogP2.54
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]azanium
CID 8684336
[(1S)-2-(cyclohexylcarbamothioylamino)-1-thiophen-2-ylethyl]-dimethylazanium
CID 7945287
[(1S)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 7945311
1-(2-methylphenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657230
1-(2,6-diethylphenyl)-3-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]thiourea
CID 8684319
[(1S)-2-[(3-bromobenzoyl)amino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 8504399
[(1S)-1-(2-chlorophenyl)-2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8658749
1-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)thiourea
CID 2731006
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2,5-dimethylphenyl)thiourea
CID 18204254
1-(2,6-dimethylphenyl)-3-prop-2-enylthiourea
CID 5200101
2-[(2,6-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]ethyl-dimethylazanium
CID 4600985
1-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(3,4-dimethylphenyl)thiourea
CID 7945296

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2,6-dimethylphenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium?
The IUPAC name of [(1R)-2-[(2,6-dimethylphenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium (CID 8684306) is [(1R)-2-[(2,6-dimethylphenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-2-[(2,6-dimethylphenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium?
The canonical SMILES for [(1R)-2-[(2,6-dimethylphenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium is Cc1cccc(C)c1NC(=S)NC[C@H](c1cccs1)[NH+](C)C.
What is the InChIKey of [(1R)-2-[(2,6-dimethylphenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium?
The InChIKey is BDFGAEFMWQVWGV-CQSZACIVSA-O. The full InChI is InChI=1S/C17H23N3S2/c1-12-7-5-8-13(2)16(12)19-17(21)18-11-14(20(3)4)15-9-6-10-22-15/h5-10,14H,11H2,1-4H3,(H2,18,19,21)/p+1/t14-/m1/s1.
What are the key properties of [(1R)-2-[(2,6-dimethylphenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium?
[(1R)-2-[(2,6-dimethylphenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium has a molecular weight of 334.53 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(2,6-dimethylphenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium is sourced from PubChem (CID 8684306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).