2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzenecarbothioamide

C16H25N3S — CID 107928962

IUPAC2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzenecarbothioamide
SMILESCCN(CC)C1CCN(c2ccc(C)cc2C(N)=S)C1
InChIInChI=1S/C16H25N3S/c1-4-18(5-2)13-8-9-19(11-13)15-7-6-12(3)10-14(15)16(17)20/h6-7,10,13H,4-5,8-9,11H2,1-3H3,(H2,17,20)
InChIKeyLEQQUGCRFMIMOL-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.55
Rot. Bonds5

About 2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzenecarbothioamide

2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzenecarbothioamide (PubChem CID 107928962) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzenecarbothioamide
PubChem CID107928962
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzenecarbothioamide
SMILESCCN(CC)C1CCN(c2ccc(C)cc2C(N)=S)C1
InChIInChI=1S/C16H25N3S/c1-4-18(5-2)13-8-9-19(11-13)15-7-6-12(3)10-14(15)16(17)20/h6-7,10,13H,4-5,8-9,11H2,1-3H3,(H2,17,20)
InChIKeyLEQQUGCRFMIMOL-UHFFFAOYSA-N
XLogP2.55
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
CID 107929367
3-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide
CID 82805295
2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzonitrile
CID 107927459
2-[4-(1-hydroxyethyl)piperidin-1-yl]-5-methylbenzenecarbothioamide
CID 107929374
2-(3-ethoxypiperidin-1-yl)-5-methylbenzenecarbothioamide
CID 107928760
2-(3-methoxy-4-methylpiperidin-1-yl)-5-methylbenzenecarbothioamide
CID 107929353
2-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide
CID 107277787
N,N-diethyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133341263
2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluorobenzenecarbothioamide
CID 63673755
2-[3-(diethylamino)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbothioamide
CID 107547420
2-[4-(2-hydroxyethoxy)piperidin-1-yl]-5-methylbenzenecarbothioamide
CID 107929191
2-amino-3-[3-(diethylamino)pyrrolidin-1-yl]benzamide
CID 115546054

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzenecarbothioamide?
The IUPAC name of 2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzenecarbothioamide (CID 107928962) is 2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzenecarbothioamide is CCN(CC)C1CCN(c2ccc(C)cc2C(N)=S)C1.
What is the InChIKey of 2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzenecarbothioamide?
The InChIKey is LEQQUGCRFMIMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-4-18(5-2)13-8-9-19(11-13)15-7-6-12(3)10-14(15)16(17)20/h6-7,10,13H,4-5,8-9,11H2,1-3H3,(H2,17,20).
What are the key properties of 2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzenecarbothioamide?
2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzenecarbothioamide has a molecular weight of 291.46 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzenecarbothioamide is sourced from PubChem (CID 107928962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).