2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethylurea

C10H13N7OS2 — CID 18953889

IUPAC2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethylurea
SMILESNC(=O)NCCc1nc(-c2csc(N=C(N)N)n2)cs1
InChIInChI=1S/C10H13N7OS2/c11-8(12)17-10-16-6(4-20-10)5-3-19-7(15-5)1-2-14-9(13)18/h3-4H,1-2H2,(H3,13,14,18)(H4,11,12,16,17)
InChIKeyOGQDVFOADZGITD-UHFFFAOYSA-N
MW311.40 g/mol
LogP0.38
Rot. Bonds5

About 2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethylurea

2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethylurea (PubChem CID 18953889) has the molecular formula C10H13N7OS2 and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethylurea.

Molecular Properties

Compound Name2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethylurea
PubChem CID18953889
Molecular FormulaC10H13N7OS2
Molecular Weight311.40 g/mol
Exact Mass311.06
IUPAC Name2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethylurea
SMILESNC(=O)NCCc1nc(-c2csc(N=C(N)N)n2)cs1
InChIInChI=1S/C10H13N7OS2/c11-8(12)17-10-16-6(4-20-10)5-3-19-7(15-5)1-2-14-9(13)18/h3-4H,1-2H2,(H3,13,14,18)(H4,11,12,16,17)
InChIKeyOGQDVFOADZGITD-UHFFFAOYSA-N
XLogP0.38
TPSA145.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethylurea?
The IUPAC name of 2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethylurea (CID 18953889) is 2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethylurea.
What is the SMILES notation for 2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethylurea?
The canonical SMILES for 2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethylurea is NC(=O)NCCc1nc(-c2csc(N=C(N)N)n2)cs1.
What is the InChIKey of 2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethylurea?
The InChIKey is OGQDVFOADZGITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7OS2/c11-8(12)17-10-16-6(4-20-10)5-3-19-7(15-5)1-2-14-9(13)18/h3-4H,1-2H2,(H3,13,14,18)(H4,11,12,16,17).
What are the key properties of 2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethylurea?
2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethylurea has a molecular weight of 311.40 g/mol, XLogP of 0.38, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethylurea is sourced from PubChem (CID 18953889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).