dimethyl-[3-[[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbothioyl]amino]propyl]azanium

C17H31N4S+ — CID 8560570

IUPACdimethyl-[3-[[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbothioyl]amino]propyl]azanium
SMILESCn1cccc1[C@H]1CCCCCN1C(=S)NCCC[NH+](C)C
InChIInChI=1S/C17H30N4S/c1-19(2)12-8-11-18-17(22)21-14-6-4-5-9-16(21)15-10-7-13-20(15)3/h7,10,13,16H,4-6,8-9,11-12,14H2,1-3H3,(H,18,22)/p+1/t16-/m1/s1
InChIKeyGUCVFEDULVBLNB-MRXNPFEDSA-O
MW323.53 g/mol
LogP1.35
Rot. Bonds5

About dimethyl-[3-[[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbothioyl]amino]propyl]azanium

dimethyl-[3-[[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbothioyl]amino]propyl]azanium (PubChem CID 8560570) has the molecular formula C17H31N4S+ and a molecular weight of 323.53 g/mol. Its IUPAC name is dimethyl-[3-[[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbothioyl]amino]propyl]azanium.

Molecular Properties

Compound Namedimethyl-[3-[[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbothioyl]amino]propyl]azanium
PubChem CID8560570
Molecular FormulaC17H31N4S+
Molecular Weight323.53 g/mol
Exact Mass323.23
IUPAC Namedimethyl-[3-[[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbothioyl]amino]propyl]azanium
SMILESCn1cccc1[C@H]1CCCCCN1C(=S)NCCC[NH+](C)C
InChIInChI=1S/C17H30N4S/c1-19(2)12-8-11-18-17(22)21-14-6-4-5-9-16(21)15-10-7-13-20(15)3/h7,10,13,16H,4-6,8-9,11-12,14H2,1-3H3,(H,18,22)/p+1/t16-/m1/s1
InChIKeyGUCVFEDULVBLNB-MRXNPFEDSA-O
XLogP1.35
TPSA24.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.53
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[3-(dimethylamino)propyl]-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide
CID 8560568
(2S)-2-(1-methylpyrrol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]azepane-1-carbothioamide
CID 8560479
cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 94819352
N-[[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]methyl]acetamide
CID 24685063
(5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one
CID 95134113
2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-N-phenylacetamide
CID 96556355
N-[3-(cyclopentylamino)-3-oxopropyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 71937782
2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)azepane-1-carboxylate
CID 65168429
1-[(2R)-2-(1-methylpyrrol-2-yl)piperidin-1-yl]-4-methylsulfonylbutan-1-one
CID 97219859
[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone
CID 51727015
(2R)-2-(1-methylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide
CID 97010091
4-fluoro-N-[2-[2-(1-methylpyrrol-2-yl)piperidin-1-yl]-2-oxoethyl]benzamide
CID 167855648

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbothioyl]amino]propyl]azanium?
The IUPAC name of dimethyl-[3-[[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbothioyl]amino]propyl]azanium (CID 8560570) is dimethyl-[3-[[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbothioyl]amino]propyl]azanium.
What is the SMILES notation for dimethyl-[3-[[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbothioyl]amino]propyl]azanium?
The canonical SMILES for dimethyl-[3-[[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbothioyl]amino]propyl]azanium is Cn1cccc1[C@H]1CCCCCN1C(=S)NCCC[NH+](C)C.
What is the InChIKey of dimethyl-[3-[[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbothioyl]amino]propyl]azanium?
The InChIKey is GUCVFEDULVBLNB-MRXNPFEDSA-O. The full InChI is InChI=1S/C17H30N4S/c1-19(2)12-8-11-18-17(22)21-14-6-4-5-9-16(21)15-10-7-13-20(15)3/h7,10,13,16H,4-6,8-9,11-12,14H2,1-3H3,(H,18,22)/p+1/t16-/m1/s1.
What are the key properties of dimethyl-[3-[[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbothioyl]amino]propyl]azanium?
dimethyl-[3-[[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbothioyl]amino]propyl]azanium has a molecular weight of 323.53 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbothioyl]amino]propyl]azanium is sourced from PubChem (CID 8560570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).