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

C9H11N7OS2 — CID 18953791

IUPAC[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylurea
SMILESNC(=O)NCc1nc(-c2csc(N=C(N)N)n2)cs1
InChIInChI=1S/C9H11N7OS2/c10-7(11)16-9-15-5(3-19-9)4-2-18-6(14-4)1-13-8(12)17/h2-3H,1H2,(H3,12,13,17)(H4,10,11,15,16)
InChIKeyHWPRJTFYSWIJRQ-UHFFFAOYSA-N
MW297.37 g/mol
LogP0.34
Rot. Bonds4

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

[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylurea (PubChem CID 18953791) has the molecular formula C9H11N7OS2 and a molecular weight of 297.37 g/mol. Its IUPAC name is [4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylurea.

Molecular Properties

Compound Name[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylurea
PubChem CID18953791
Molecular FormulaC9H11N7OS2
Molecular Weight297.37 g/mol
Exact Mass297.05
IUPAC Name[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylurea
SMILESNC(=O)NCc1nc(-c2csc(N=C(N)N)n2)cs1
InChIInChI=1S/C9H11N7OS2/c10-7(11)16-9-15-5(3-19-9)4-2-18-6(14-4)1-13-8(12)17/h2-3H,1H2,(H3,12,13,17)(H4,10,11,15,16)
InChIKeyHWPRJTFYSWIJRQ-UHFFFAOYSA-N
XLogP0.34
TPSA145.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 50.34
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 [4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylurea?
The IUPAC name of [4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylurea (CID 18953791) is [4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylurea.
What is the SMILES notation for [4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylurea?
The canonical SMILES for [4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylurea is NC(=O)NCc1nc(-c2csc(N=C(N)N)n2)cs1.
What is the InChIKey of [4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylurea?
The InChIKey is HWPRJTFYSWIJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7OS2/c10-7(11)16-9-15-5(3-19-9)4-2-18-6(14-4)1-13-8(12)17/h2-3H,1H2,(H3,12,13,17)(H4,10,11,15,16).
What are the key properties of [4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylurea?
[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylurea has a molecular weight of 297.37 g/mol, XLogP of 0.34, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methylurea is sourced from PubChem (CID 18953791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).