(4-morpholin-4-yl-4-oxobutyl) N-(diaminomethylidene)carbamimidothioate

C10H19N5O2S — CID 83083008

IUPAC(4-morpholin-4-yl-4-oxobutyl) N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCCCC(=O)N1CCOCC1
InChIInChI=1S/C10H19N5O2S/c11-9(12)14-10(13)18-7-1-2-8(16)15-3-5-17-6-4-15/h1-7H2,(H5,11,12,13,14)
InChIKeyUZJOLKGPBQJJAU-UHFFFAOYSA-N
MW273.36 g/mol
LogP-0.43
Rot. Bonds4

About (4-morpholin-4-yl-4-oxobutyl) N-(diaminomethylidene)carbamimidothioate

(4-morpholin-4-yl-4-oxobutyl) N-(diaminomethylidene)carbamimidothioate (PubChem CID 83083008) has the molecular formula C10H19N5O2S and a molecular weight of 273.36 g/mol. Its IUPAC name is (4-morpholin-4-yl-4-oxobutyl) N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(4-morpholin-4-yl-4-oxobutyl) N-(diaminomethylidene)carbamimidothioate
PubChem CID83083008
Molecular FormulaC10H19N5O2S
Molecular Weight273.36 g/mol
Exact Mass273.13
IUPAC Name(4-morpholin-4-yl-4-oxobutyl) N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCCCC(=O)N1CCOCC1
InChIInChI=1S/C10H19N5O2S/c11-9(12)14-10(13)18-7-1-2-8(16)15-3-5-17-6-4-15/h1-7H2,(H5,11,12,13,14)
InChIKeyUZJOLKGPBQJJAU-UHFFFAOYSA-N
XLogP-0.43
TPSA117.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[N-(diaminomethylidene)carbamimidoyl]sulfanylbutanoate
CID 83083454
5-morpholin-4-yl-5-oxopentanamide
CID 135345694
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83083300
3-pyrrolidin-1-ylpropyl N-(diaminomethylidene)carbamimidothioate
CID 83083282
5-amino-1-morpholin-4-ylpentan-1-one
CID 54404632
N-(diaminomethylidene)-1,4-oxazepane-4-carboximidamide
CID 83037181
5-hydroxy-1-morpholin-4-ylpentan-1-one
CID 54520383
6-amino-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)hexan-1-one
CID 4861310
2-amino-4-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid
CID 54933104
2-cyclopropylethyl N-(diaminomethylidene)carbamimidothioate
CID 83083409
ethane;1-morpholin-4-ylhexan-1-one
CID 143214280
(2R)-2-amino-3-methyl-3-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid
CID 106442289

Frequently Asked Questions

What is the IUPAC name of (4-morpholin-4-yl-4-oxobutyl) N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (4-morpholin-4-yl-4-oxobutyl) N-(diaminomethylidene)carbamimidothioate (CID 83083008) is (4-morpholin-4-yl-4-oxobutyl) N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (4-morpholin-4-yl-4-oxobutyl) N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (4-morpholin-4-yl-4-oxobutyl) N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCCCC(=O)N1CCOCC1.
What is the InChIKey of (4-morpholin-4-yl-4-oxobutyl) N-(diaminomethylidene)carbamimidothioate?
The InChIKey is UZJOLKGPBQJJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N5O2S/c11-9(12)14-10(13)18-7-1-2-8(16)15-3-5-17-6-4-15/h1-7H2,(H5,11,12,13,14).
What are the key properties of (4-morpholin-4-yl-4-oxobutyl) N-(diaminomethylidene)carbamimidothioate?
(4-morpholin-4-yl-4-oxobutyl) N-(diaminomethylidene)carbamimidothioate has a molecular weight of 273.36 g/mol, XLogP of -0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-morpholin-4-yl-4-oxobutyl) N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83083008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).