N-(3-amino-3-sulfanylidenepropyl)-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylpropanamide

C12H23N3O2S — CID 112625577

IUPACN-(3-amino-3-sulfanylidenepropyl)-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylpropanamide
SMILESCN(CCC(N)=S)C(=O)CCN1CCC(CO)C1
InChIInChI=1S/C12H23N3O2S/c1-14(5-3-11(13)18)12(17)4-7-15-6-2-10(8-15)9-16/h10,16H,2-9H2,1H3,(H2,13,18)
InChIKeyKXYTVEYMXBBZLD-UHFFFAOYSA-N
MW273.40 g/mol
LogP-0.17
Rot. Bonds7

About N-(3-amino-3-sulfanylidenepropyl)-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylpropanamide

N-(3-amino-3-sulfanylidenepropyl)-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylpropanamide (PubChem CID 112625577) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylpropanamide
PubChem CID112625577
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylpropanamide
SMILESCN(CCC(N)=S)C(=O)CCN1CCC(CO)C1
InChIInChI=1S/C12H23N3O2S/c1-14(5-3-11(13)18)12(17)4-7-15-6-2-10(8-15)9-16/h10,16H,2-9H2,1H3,(H2,13,18)
InChIKeyKXYTVEYMXBBZLD-UHFFFAOYSA-N
XLogP-0.17
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-hydroxy-1-methylpyrrolidin-3-yl)methyl]propanamide
CID 123172267
N-[4-(5-hydroxy-3-methyl-2-oxopyrrolidin-1-yl)butyl]ethanethioamide
CID 130295721
N-(3-amino-3-sulfanylidenepropyl)-3-(3-hydroxypyrrolidin-1-yl)-N-methylpropanamide
CID 55130394
3-amino-N-(3-hydroxypropyl)-2-methyl-N-propan-2-yl-3-sulfanylidenepropanamide
CID 61857480
2-carbamothioyl-N-(3-hydroxypropyl)-N-propan-2-ylbutanamide
CID 61857481
2-carbamothioyl-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbutanamide
CID 61857483
N-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide
CID 62370583
3-[3-(Hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 62371195
N-ethyl-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 62371571
3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylpropanamide
CID 62371573
N-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide
CID 62372010
3-[3-(Hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanamide
CID 62372779

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylpropanamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylpropanamide (CID 112625577) is N-(3-amino-3-sulfanylidenepropyl)-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylpropanamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylpropanamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylpropanamide is CN(CCC(N)=S)C(=O)CCN1CCC(CO)C1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylpropanamide?
The InChIKey is KXYTVEYMXBBZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-14(5-3-11(13)18)12(17)4-7-15-6-2-10(8-15)9-16/h10,16H,2-9H2,1H3,(H2,13,18).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylpropanamide?
N-(3-amino-3-sulfanylidenepropyl)-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylpropanamide has a molecular weight of 273.40 g/mol, XLogP of -0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylpropanamide is sourced from PubChem (CID 112625577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).