S-methyl N-[methyl-[1-[methyl-(methylsulfanylcarbonylamino)amino]ethyl]amino]carbamothioate

C8H18N4O2S2 — CID 137417319

IUPACS-methyl N-[methyl-[1-[methyl-(methylsulfanylcarbonylamino)amino]ethyl]amino]carbamothioate
SMILESCSC(=O)NN(C)C(C)N(C)NC(=O)SC
InChIInChI=1S/C8H18N4O2S2/c1-6(11(2)9-7(13)15-4)12(3)10-8(14)16-5/h6H,1-5H3,(H,9,13)(H,10,14)
InChIKeyFNIZSMFXKDXPNY-UHFFFAOYSA-N
MW266.39 g/mol
LogP1.17
Rot. Bonds4

About S-methyl N-[methyl-[1-[methyl-(methylsulfanylcarbonylamino)amino]ethyl]amino]carbamothioate

S-methyl N-[methyl-[1-[methyl-(methylsulfanylcarbonylamino)amino]ethyl]amino]carbamothioate (PubChem CID 137417319) has the molecular formula C8H18N4O2S2 and a molecular weight of 266.39 g/mol. Its IUPAC name is S-methyl N-[methyl-[1-[methyl-(methylsulfanylcarbonylamino)amino]ethyl]amino]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[methyl-[1-[methyl-(methylsulfanylcarbonylamino)amino]ethyl]amino]carbamothioate
PubChem CID137417319
Molecular FormulaC8H18N4O2S2
Molecular Weight266.39 g/mol
Exact Mass266.09
IUPAC NameS-methyl N-[methyl-[1-[methyl-(methylsulfanylcarbonylamino)amino]ethyl]amino]carbamothioate
SMILESCSC(=O)NN(C)C(C)N(C)NC(=O)SC
InChIInChI=1S/C8H18N4O2S2/c1-6(11(2)9-7(13)15-4)12(3)10-8(14)16-5/h6H,1-5H3,(H,9,13)(H,10,14)
InChIKeyFNIZSMFXKDXPNY-UHFFFAOYSA-N
XLogP1.17
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;S-methyl N-methylcarbamothioate
CID 174959899
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1,3-dimethylurea;methane;S-methyl N-methylcarbamothioate
CID 162094080
S-methyl N-[(2R)-1-bromopropan-2-yl]carbamothioate
CID 40543819
S-methyl N-[[(2R)-3-hydroxy-2-methylpropanoyl]amino]carbamothioate
CID 88910601
(2S)-2-[2-[(1S)-1-carboxy-2-methylpropyl]-2-methylhydrazinyl]-3-methylbutanoic acid
CID 175796269
1,3-dimethyl-1-(1-methylsulfanylethenyl)urea
CID 155064860
N-methyl-2-methylsulfanylpropanamide
CID 55208447
2-[(hydroxyamino)-methylamino]propan-1-ol
CID 123757066
N-methyl-N-[(Z)-4-(methylamino)but-3-en-2-yl]-2-oxopropanamide
CID 59881781
S-methyl N-(3-chloro-3-methyl-4-oxopentan-2-yl)carbamothioate
CID 12587762
S-methyl N-[(E)-prop-1-enyl]carbamothioate
CID 142901647

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[methyl-[1-[methyl-(methylsulfanylcarbonylamino)amino]ethyl]amino]carbamothioate?
The IUPAC name of S-methyl N-[methyl-[1-[methyl-(methylsulfanylcarbonylamino)amino]ethyl]amino]carbamothioate (CID 137417319) is S-methyl N-[methyl-[1-[methyl-(methylsulfanylcarbonylamino)amino]ethyl]amino]carbamothioate.
What is the SMILES notation for S-methyl N-[methyl-[1-[methyl-(methylsulfanylcarbonylamino)amino]ethyl]amino]carbamothioate?
The canonical SMILES for S-methyl N-[methyl-[1-[methyl-(methylsulfanylcarbonylamino)amino]ethyl]amino]carbamothioate is CSC(=O)NN(C)C(C)N(C)NC(=O)SC.
What is the InChIKey of S-methyl N-[methyl-[1-[methyl-(methylsulfanylcarbonylamino)amino]ethyl]amino]carbamothioate?
The InChIKey is FNIZSMFXKDXPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4O2S2/c1-6(11(2)9-7(13)15-4)12(3)10-8(14)16-5/h6H,1-5H3,(H,9,13)(H,10,14).
What are the key properties of S-methyl N-[methyl-[1-[methyl-(methylsulfanylcarbonylamino)amino]ethyl]amino]carbamothioate?
S-methyl N-[methyl-[1-[methyl-(methylsulfanylcarbonylamino)amino]ethyl]amino]carbamothioate has a molecular weight of 266.39 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[methyl-[1-[methyl-(methylsulfanylcarbonylamino)amino]ethyl]amino]carbamothioate is sourced from PubChem (CID 137417319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).