(2S)-N-[3-(dimethylamino)propyl]-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide

C17H30N4S — CID 8560568

IUPAC(2S)-N-[3-(dimethylamino)propyl]-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide
SMILESCN(C)CCCNC(=S)N1CCCCC[C@H]1c1cccn1C
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)/t16-/m0/s1
InChIKeyGUCVFEDULVBLNB-INIZCTEOSA-N
MW322.52 g/mol
LogP2.77
Rot. Bonds5

About (2S)-N-[3-(dimethylamino)propyl]-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide

(2S)-N-[3-(dimethylamino)propyl]-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide (PubChem CID 8560568) has the molecular formula C17H30N4S and a molecular weight of 322.52 g/mol. Its IUPAC name is (2S)-N-[3-(dimethylamino)propyl]-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide.

Molecular Properties

Compound Name(2S)-N-[3-(dimethylamino)propyl]-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide
PubChem CID8560568
Molecular FormulaC17H30N4S
Molecular Weight322.52 g/mol
Exact Mass322.22
IUPAC Name(2S)-N-[3-(dimethylamino)propyl]-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide
SMILESCN(C)CCCNC(=S)N1CCCCC[C@H]1c1cccn1C
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)/t16-/m0/s1
InChIKeyGUCVFEDULVBLNB-INIZCTEOSA-N
XLogP2.77
TPSA23.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

dimethyl-[3-[[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbothioyl]amino]propyl]azanium
CID 8560570
(2S)-2-(1-methylpyrrol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]azepane-1-carbothioamide
CID 8560479
N-[3-(dimethylamino)propyl]-2-ethylazepane-1-carbothioamide
CID 112692488
cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 94819352
2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-N-phenylacetamide
CID 96556355
[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone
CID 51727015
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
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
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-(5,6,7,8-tetrahydroquinolin-8-yl)methanone
CID 119049718

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(dimethylamino)propyl]-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide?
The IUPAC name of (2S)-N-[3-(dimethylamino)propyl]-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide (CID 8560568) is (2S)-N-[3-(dimethylamino)propyl]-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide.
What is the SMILES notation for (2S)-N-[3-(dimethylamino)propyl]-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide?
The canonical SMILES for (2S)-N-[3-(dimethylamino)propyl]-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide is CN(C)CCCNC(=S)N1CCCCC[C@H]1c1cccn1C.
What is the InChIKey of (2S)-N-[3-(dimethylamino)propyl]-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide?
The InChIKey is GUCVFEDULVBLNB-INIZCTEOSA-N. 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)/t16-/m0/s1.
What are the key properties of (2S)-N-[3-(dimethylamino)propyl]-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide?
(2S)-N-[3-(dimethylamino)propyl]-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide has a molecular weight of 322.52 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(dimethylamino)propyl]-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide is sourced from PubChem (CID 8560568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).