1-[2-[(4-bromo-1,2-thiazol-3-yl)-methylamino]ethylsulfanyl]-3-methylurea

C8H13BrN4OS2 — CID 88761754

IUPAC1-[2-[(4-bromo-1,2-thiazol-3-yl)-methylamino]ethylsulfanyl]-3-methylurea
SMILESCNC(=O)NSCCN(C)c1nscc1Br
InChIInChI=1S/C8H13BrN4OS2/c1-10-8(14)12-15-4-3-13(2)7-6(9)5-16-11-7/h5H,3-4H2,1-2H3,(H2,10,12,14)
InChIKeyJEWKVFZKKPZSEE-UHFFFAOYSA-N
MW325.26 g/mol
LogP1.92
Rot. Bonds5

About 1-[2-[(4-bromo-1,2-thiazol-3-yl)-methylamino]ethylsulfanyl]-3-methylurea

1-[2-[(4-bromo-1,2-thiazol-3-yl)-methylamino]ethylsulfanyl]-3-methylurea (PubChem CID 88761754) has the molecular formula C8H13BrN4OS2 and a molecular weight of 325.26 g/mol. Its IUPAC name is 1-[2-[(4-bromo-1,2-thiazol-3-yl)-methylamino]ethylsulfanyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-[(4-bromo-1,2-thiazol-3-yl)-methylamino]ethylsulfanyl]-3-methylurea
PubChem CID88761754
Molecular FormulaC8H13BrN4OS2
Molecular Weight325.26 g/mol
Exact Mass323.97
IUPAC Name1-[2-[(4-bromo-1,2-thiazol-3-yl)-methylamino]ethylsulfanyl]-3-methylurea
SMILESCNC(=O)NSCCN(C)c1nscc1Br
InChIInChI=1S/C8H13BrN4OS2/c1-10-8(14)12-15-4-3-13(2)7-6(9)5-16-11-7/h5H,3-4H2,1-2H3,(H2,10,12,14)
InChIKeyJEWKVFZKKPZSEE-UHFFFAOYSA-N
XLogP1.92
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-bromo-1,2-thiazol-3-yl)-methylamino]ethylsulfanyl]-3-methylurea?
The IUPAC name of 1-[2-[(4-bromo-1,2-thiazol-3-yl)-methylamino]ethylsulfanyl]-3-methylurea (CID 88761754) is 1-[2-[(4-bromo-1,2-thiazol-3-yl)-methylamino]ethylsulfanyl]-3-methylurea.
What is the SMILES notation for 1-[2-[(4-bromo-1,2-thiazol-3-yl)-methylamino]ethylsulfanyl]-3-methylurea?
The canonical SMILES for 1-[2-[(4-bromo-1,2-thiazol-3-yl)-methylamino]ethylsulfanyl]-3-methylurea is CNC(=O)NSCCN(C)c1nscc1Br.
What is the InChIKey of 1-[2-[(4-bromo-1,2-thiazol-3-yl)-methylamino]ethylsulfanyl]-3-methylurea?
The InChIKey is JEWKVFZKKPZSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN4OS2/c1-10-8(14)12-15-4-3-13(2)7-6(9)5-16-11-7/h5H,3-4H2,1-2H3,(H2,10,12,14).
What are the key properties of 1-[2-[(4-bromo-1,2-thiazol-3-yl)-methylamino]ethylsulfanyl]-3-methylurea?
1-[2-[(4-bromo-1,2-thiazol-3-yl)-methylamino]ethylsulfanyl]-3-methylurea has a molecular weight of 325.26 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-bromo-1,2-thiazol-3-yl)-methylamino]ethylsulfanyl]-3-methylurea is sourced from PubChem (CID 88761754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).