1-(3-amino-3-sulfanylidenepropyl)-3-cyclobutyl-1-methylurea

C9H17N3OS — CID 116658284

IUPAC1-(3-amino-3-sulfanylidenepropyl)-3-cyclobutyl-1-methylurea
SMILESCN(CCC(N)=S)C(=O)NC1CCC1
InChIInChI=1S/C9H17N3OS/c1-12(6-5-8(10)14)9(13)11-7-3-2-4-7/h7H,2-6H2,1H3,(H2,10,14)(H,11,13)
InChIKeyDTDPVOYMGRYPNB-UHFFFAOYSA-N
MW215.32 g/mol
LogP0.86
Rot. Bonds4

About 1-(3-amino-3-sulfanylidenepropyl)-3-cyclobutyl-1-methylurea

1-(3-amino-3-sulfanylidenepropyl)-3-cyclobutyl-1-methylurea (PubChem CID 116658284) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is 1-(3-amino-3-sulfanylidenepropyl)-3-cyclobutyl-1-methylurea.

Molecular Properties

Compound Name1-(3-amino-3-sulfanylidenepropyl)-3-cyclobutyl-1-methylurea
PubChem CID116658284
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name1-(3-amino-3-sulfanylidenepropyl)-3-cyclobutyl-1-methylurea
SMILESCN(CCC(N)=S)C(=O)NC1CCC1
InChIInChI=1S/C9H17N3OS/c1-12(6-5-8(10)14)9(13)11-7-3-2-4-7/h7H,2-6H2,1H3,(H2,10,14)(H,11,13)
InChIKeyDTDPVOYMGRYPNB-UHFFFAOYSA-N
XLogP0.86
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminoethyl)-3-cyclobutyl-1-methylurea
CID 82503265
3-cyclobutyl-1-[2-(dimethylamino)ethyl]-1-methylurea
CID 115672508
2-[(3-amino-3-sulfanylidenepropyl)-methylamino]-N-cyclohexylacetamide
CID 43186296
1-(3-aminobutyl)-3-cyclobutyl-1-methylurea
CID 116658911
3-cyclobutyl-1-methyl-1-(3-methylbutyl)urea
CID 115617736
2-[(3-amino-3-sulfanylidenepropyl)-methylamino]-N-cyclohexylpropanamide
CID 43116824
3-cyclobutyl-1-(3-hydroxybutyl)-1-methylurea
CID 115735319
2-[cyclopropylcarbamoyl(methyl)amino]acetamide
CID 115583065
3-[methyl(oxan-3-ylcarbamoyl)amino]propanoic acid
CID 63361423
4-amino-N-cyclopentyl-4-sulfanylidenebutanamide
CID 82112394
3-cyclopentyl-1-(cyclopentylmethyl)-1-methylurea
CID 115597933
3-cyclobutyl-1-hydroxy-1-methylurea
CID 130900785

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-sulfanylidenepropyl)-3-cyclobutyl-1-methylurea?
The IUPAC name of 1-(3-amino-3-sulfanylidenepropyl)-3-cyclobutyl-1-methylurea (CID 116658284) is 1-(3-amino-3-sulfanylidenepropyl)-3-cyclobutyl-1-methylurea.
What is the SMILES notation for 1-(3-amino-3-sulfanylidenepropyl)-3-cyclobutyl-1-methylurea?
The canonical SMILES for 1-(3-amino-3-sulfanylidenepropyl)-3-cyclobutyl-1-methylurea is CN(CCC(N)=S)C(=O)NC1CCC1.
What is the InChIKey of 1-(3-amino-3-sulfanylidenepropyl)-3-cyclobutyl-1-methylurea?
The InChIKey is DTDPVOYMGRYPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-12(6-5-8(10)14)9(13)11-7-3-2-4-7/h7H,2-6H2,1H3,(H2,10,14)(H,11,13).
What are the key properties of 1-(3-amino-3-sulfanylidenepropyl)-3-cyclobutyl-1-methylurea?
1-(3-amino-3-sulfanylidenepropyl)-3-cyclobutyl-1-methylurea has a molecular weight of 215.32 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-sulfanylidenepropyl)-3-cyclobutyl-1-methylurea is sourced from PubChem (CID 116658284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).