2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylacetamide

C12H23N3OS — CID 54997633

IUPAC2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CN(CCC(N)=S)C1CC1
InChIInChI=1S/C12H23N3OS/c1-12(2,3)14-11(16)8-15(9-4-5-9)7-6-10(13)17/h9H,4-8H2,1-3H3,(H2,13,17)(H,14,16)
InChIKeyRGDZFMMPHJYZDV-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.04
Rot. Bonds6

About 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylacetamide

2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylacetamide (PubChem CID 54997633) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylacetamide
PubChem CID54997633
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CN(CCC(N)=S)C1CC1
InChIInChI=1S/C12H23N3OS/c1-12(2,3)14-11(16)8-15(9-4-5-9)7-6-10(13)17/h9H,4-8H2,1-3H3,(H2,13,17)(H,14,16)
InChIKeyRGDZFMMPHJYZDV-UHFFFAOYSA-N
XLogP1.04
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[cyclohexyl(2-hydroxyethyl)amino]acetamide
CID 60693925
2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N,N-diethylacetamide
CID 54997632
2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylpropanamide
CID 54997777
2-[2-aminoethyl(cyclopropyl)amino]-N-(2-methylbutan-2-yl)acetamide
CID 61486524
N-(3-amino-3-sulfanylidenepropyl)-2-[cyclopropyl(2-hydroxyethyl)amino]-N-methylacetamide
CID 54995342
2-[(2-amino-2-sulfanylideneethyl)-methylamino]-N-tert-butylacetamide
CID 4962723
3-[ethyl-(4-ethylcyclohexyl)amino]propanethioamide
CID 64750245
2-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]-cyclopropylamino]acetic acid
CID 54945675
2-[cyclobutyl(2-hydroxyethyl)amino]-N-(2-methylbutan-2-yl)acetamide
CID 102677025
3-[cyclopropyl(2-methylbutyl)amino]propanethioamide
CID 62104556
3-[cyclopropyl(oxan-4-ylmethyl)amino]propanethioamide
CID 62387321
3-[cyclopropyl(3-ethoxypropyl)amino]propanethioamide
CID 65175458

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylacetamide?
The IUPAC name of 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylacetamide (CID 54997633) is 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylacetamide.
What is the SMILES notation for 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylacetamide?
The canonical SMILES for 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylacetamide is CC(C)(C)NC(=O)CN(CCC(N)=S)C1CC1.
What is the InChIKey of 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylacetamide?
The InChIKey is RGDZFMMPHJYZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-12(2,3)14-11(16)8-15(9-4-5-9)7-6-10(13)17/h9H,4-8H2,1-3H3,(H2,13,17)(H,14,16).
What are the key properties of 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylacetamide?
2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylacetamide has a molecular weight of 257.40 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylacetamide is sourced from PubChem (CID 54997633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).