2,2-diaminoethylthiourea

C3H10N4S — CID 141082129

IUPAC2,2-diaminoethylthiourea
SMILESNC(=S)NCC(N)N
InChIInChI=1S/C3H10N4S/c4-2(5)1-7-3(6)8/h2H,1,4-5H2,(H3,6,7,8)
InChIKeyHUBSMPVGZKVEFM-UHFFFAOYSA-N
MW134.21 g/mol
LogP-1.94
Rot. Bonds2

About 2,2-diaminoethylthiourea

2,2-diaminoethylthiourea (PubChem CID 141082129) has the molecular formula C3H10N4S and a molecular weight of 134.21 g/mol. Its IUPAC name is 2,2-diaminoethylthiourea.

Molecular Properties

Compound Name2,2-diaminoethylthiourea
PubChem CID141082129
Molecular FormulaC3H10N4S
Molecular Weight134.21 g/mol
Exact Mass134.06
IUPAC Name2,2-diaminoethylthiourea
SMILESNC(=S)NCC(N)N
InChIInChI=1S/C3H10N4S/c4-2(5)1-7-3(6)8/h2H,1,4-5H2,(H3,6,7,8)
InChIKeyHUBSMPVGZKVEFM-UHFFFAOYSA-N
XLogP-1.94
TPSA90.09 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.21
LogP ≤ 5-1.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-diaminoethylthiourea?
The IUPAC name of 2,2-diaminoethylthiourea (CID 141082129) is 2,2-diaminoethylthiourea.
What is the SMILES notation for 2,2-diaminoethylthiourea?
The canonical SMILES for 2,2-diaminoethylthiourea is NC(=S)NCC(N)N.
What is the InChIKey of 2,2-diaminoethylthiourea?
The InChIKey is HUBSMPVGZKVEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H10N4S/c4-2(5)1-7-3(6)8/h2H,1,4-5H2,(H3,6,7,8).
What are the key properties of 2,2-diaminoethylthiourea?
2,2-diaminoethylthiourea has a molecular weight of 134.21 g/mol, XLogP of -1.94, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diaminoethylthiourea is sourced from PubChem (CID 141082129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).