diaminomethylidenethiourea

C2H6N4S — CID 2724563

IUPACdiaminomethylidenethiourea
SMILESNC(=S)N=C(N)N
InChIInChI=1S/C2H6N4S/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)
InChIKeyOKGXJRGLYVRVNE-UHFFFAOYSA-N
MW118.17 g/mol
LogP-1.50
Rot. Bonds

About diaminomethylidenethiourea

diaminomethylidenethiourea (PubChem CID 2724563) has the molecular formula C2H6N4S and a molecular weight of 118.17 g/mol. Its IUPAC name is diaminomethylidenethiourea.

Molecular Properties

Compound Namediaminomethylidenethiourea
PubChem CID2724563
Molecular FormulaC2H6N4S
Molecular Weight118.17 g/mol
Exact Mass118.03
IUPAC Namediaminomethylidenethiourea
SMILESNC(=S)N=C(N)N
InChIInChI=1S/C2H6N4S/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)
InChIKeyOKGXJRGLYVRVNE-UHFFFAOYSA-N
XLogP-1.50
TPSA90.42 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.17
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diaminomethylidenethiourea?
The IUPAC name of diaminomethylidenethiourea (CID 2724563) is diaminomethylidenethiourea.
What is the SMILES notation for diaminomethylidenethiourea?
The canonical SMILES for diaminomethylidenethiourea is NC(=S)N=C(N)N.
What is the InChIKey of diaminomethylidenethiourea?
The InChIKey is OKGXJRGLYVRVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6N4S/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7).
What are the key properties of diaminomethylidenethiourea?
diaminomethylidenethiourea has a molecular weight of 118.17 g/mol, XLogP of -1.50, 0 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidenethiourea is sourced from PubChem (CID 2724563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).