3-amino-1-[2-[aminocarbamothioyl(methyl)amino]ethyl]-1-methylthiourea

C6H16N6S2 — CID 3005302

IUPAC3-amino-1-[2-[aminocarbamothioyl(methyl)amino]ethyl]-1-methylthiourea
SMILESCN(CCN(C)C(=S)NN)C(=S)NN
InChIInChI=1S/C6H16N6S2/c1-11(5(13)9-7)3-4-12(2)6(14)10-8/h3-4,7-8H2,1-2H3,(H,9,13)(H,10,14)
InChIKeyHTXOIMDPEVRNLK-UHFFFAOYSA-N
MW236.37 g/mol
LogP-1.65
Rot. Bonds3

About 3-amino-1-[2-[aminocarbamothioyl(methyl)amino]ethyl]-1-methylthiourea

3-amino-1-[2-[aminocarbamothioyl(methyl)amino]ethyl]-1-methylthiourea (PubChem CID 3005302) has the molecular formula C6H16N6S2 and a molecular weight of 236.37 g/mol. Its IUPAC name is 3-amino-1-[2-[aminocarbamothioyl(methyl)amino]ethyl]-1-methylthiourea.

Molecular Properties

Compound Name3-amino-1-[2-[aminocarbamothioyl(methyl)amino]ethyl]-1-methylthiourea
PubChem CID3005302
Molecular FormulaC6H16N6S2
Molecular Weight236.37 g/mol
Exact Mass236.09
IUPAC Name3-amino-1-[2-[aminocarbamothioyl(methyl)amino]ethyl]-1-methylthiourea
SMILESCN(CCN(C)C(=S)NN)C(=S)NN
InChIInChI=1S/C6H16N6S2/c1-11(5(13)9-7)3-4-12(2)6(14)10-8/h3-4,7-8H2,1-2H3,(H,9,13)(H,10,14)
InChIKeyHTXOIMDPEVRNLK-UHFFFAOYSA-N
XLogP-1.65
TPSA82.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.37
LogP ≤ 5-1.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-[aminocarbamothioyl(methyl)amino]ethyl]-1-methylthiourea?
The IUPAC name of 3-amino-1-[2-[aminocarbamothioyl(methyl)amino]ethyl]-1-methylthiourea (CID 3005302) is 3-amino-1-[2-[aminocarbamothioyl(methyl)amino]ethyl]-1-methylthiourea.
What is the SMILES notation for 3-amino-1-[2-[aminocarbamothioyl(methyl)amino]ethyl]-1-methylthiourea?
The canonical SMILES for 3-amino-1-[2-[aminocarbamothioyl(methyl)amino]ethyl]-1-methylthiourea is CN(CCN(C)C(=S)NN)C(=S)NN.
What is the InChIKey of 3-amino-1-[2-[aminocarbamothioyl(methyl)amino]ethyl]-1-methylthiourea?
The InChIKey is HTXOIMDPEVRNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N6S2/c1-11(5(13)9-7)3-4-12(2)6(14)10-8/h3-4,7-8H2,1-2H3,(H,9,13)(H,10,14).
What are the key properties of 3-amino-1-[2-[aminocarbamothioyl(methyl)amino]ethyl]-1-methylthiourea?
3-amino-1-[2-[aminocarbamothioyl(methyl)amino]ethyl]-1-methylthiourea has a molecular weight of 236.37 g/mol, XLogP of -1.65, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-[aminocarbamothioyl(methyl)amino]ethyl]-1-methylthiourea is sourced from PubChem (CID 3005302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).