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

C10H13N7OS2 — CID 18953803

IUPAC1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-methylurea
SMILESCNC(=O)NCc1nc(-c2csc(N=C(N)N)n2)cs1
InChIInChI=1S/C10H13N7OS2/c1-13-9(18)14-2-7-15-5(3-19-7)6-4-20-10(16-6)17-8(11)12/h3-4H,2H2,1H3,(H2,13,14,18)(H4,11,12,16,17)
InChIKeyZFNPEPVFGWDEQV-UHFFFAOYSA-N
MW311.40 g/mol
LogP0.60
Rot. Bonds4

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

1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-methylurea (PubChem CID 18953803) has the molecular formula C10H13N7OS2 and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-methylurea.

Molecular Properties

Compound Name1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-methylurea
PubChem CID18953803
Molecular FormulaC10H13N7OS2
Molecular Weight311.40 g/mol
Exact Mass311.06
IUPAC Name1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-methylurea
SMILESCNC(=O)NCc1nc(-c2csc(N=C(N)N)n2)cs1
InChIInChI=1S/C10H13N7OS2/c1-13-9(18)14-2-7-15-5(3-19-7)6-4-20-10(16-6)17-8(11)12/h3-4H,2H2,1H3,(H2,13,14,18)(H4,11,12,16,17)
InChIKeyZFNPEPVFGWDEQV-UHFFFAOYSA-N
XLogP0.60
TPSA131.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 50.60
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 1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-methylurea?
The IUPAC name of 1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-methylurea (CID 18953803) is 1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-methylurea.
What is the SMILES notation for 1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-methylurea?
The canonical SMILES for 1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-methylurea is CNC(=O)NCc1nc(-c2csc(N=C(N)N)n2)cs1.
What is the InChIKey of 1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-methylurea?
The InChIKey is ZFNPEPVFGWDEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7OS2/c1-13-9(18)14-2-7-15-5(3-19-7)6-4-20-10(16-6)17-8(11)12/h3-4H,2H2,1H3,(H2,13,14,18)(H4,11,12,16,17).
What are the key properties of 1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-methylurea?
1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-methylurea has a molecular weight of 311.40 g/mol, XLogP of 0.60, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-methylurea is sourced from PubChem (CID 18953803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).