1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)-1-pyrrolidin-1-ylthiourea

C12H25N5S2 — CID 88822502

IUPAC1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)-1-pyrrolidin-1-ylthiourea
SMILESCN(C)CCN(C(=S)NC(=S)N(C)C)N1CCCC1
InChIInChI=1S/C12H25N5S2/c1-14(2)9-10-17(16-7-5-6-8-16)12(19)13-11(18)15(3)4/h5-10H2,1-4H3,(H,13,18,19)
InChIKeyWAAYWLWKAKNGGT-UHFFFAOYSA-N
MW303.50 g/mol
LogP0.58
Rot. Bonds4

About 1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)-1-pyrrolidin-1-ylthiourea

1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)-1-pyrrolidin-1-ylthiourea (PubChem CID 88822502) has the molecular formula C12H25N5S2 and a molecular weight of 303.50 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)-1-pyrrolidin-1-ylthiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)-1-pyrrolidin-1-ylthiourea
PubChem CID88822502
Molecular FormulaC12H25N5S2
Molecular Weight303.50 g/mol
Exact Mass303.16
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)-1-pyrrolidin-1-ylthiourea
SMILESCN(C)CCN(C(=S)NC(=S)N(C)C)N1CCCC1
InChIInChI=1S/C12H25N5S2/c1-14(2)9-10-17(16-7-5-6-8-16)12(19)13-11(18)15(3)4/h5-10H2,1-4H3,(H,13,18,19)
InChIKeyWAAYWLWKAKNGGT-UHFFFAOYSA-N
XLogP0.58
TPSA24.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.50
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)-1-pyrrolidin-1-ylthiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)-1-pyrrolidin-1-ylthiourea (CID 88822502) is 1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)-1-pyrrolidin-1-ylthiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)-1-pyrrolidin-1-ylthiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)-1-pyrrolidin-1-ylthiourea is CN(C)CCN(C(=S)NC(=S)N(C)C)N1CCCC1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)-1-pyrrolidin-1-ylthiourea?
The InChIKey is WAAYWLWKAKNGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N5S2/c1-14(2)9-10-17(16-7-5-6-8-16)12(19)13-11(18)15(3)4/h5-10H2,1-4H3,(H,13,18,19).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)-1-pyrrolidin-1-ylthiourea?
1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)-1-pyrrolidin-1-ylthiourea has a molecular weight of 303.50 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)-1-pyrrolidin-1-ylthiourea is sourced from PubChem (CID 88822502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).