N'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl bromide

C10H13BrN4S — CID 54384183

IUPACN'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl bromide
SMILESCC(C)c1nsc(N=C(Br)N(C)C)c1C#N
InChIInChI=1S/C10H13BrN4S/c1-6(2)8-7(5-12)9(16-14-8)13-10(11)15(3)4/h6H,1-4H3
InChIKeyVCBUBZADVWQAHE-UHFFFAOYSA-N
MW301.21 g/mol
LogP3.08
Rot. Bonds2

About N'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl bromide

N'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl bromide (PubChem CID 54384183) has the molecular formula C10H13BrN4S and a molecular weight of 301.21 g/mol. Its IUPAC name is N'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl bromide.

Molecular Properties

Compound NameN'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl bromide
PubChem CID54384183
Molecular FormulaC10H13BrN4S
Molecular Weight301.21 g/mol
Exact Mass300.00
IUPAC NameN'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl bromide
SMILESCC(C)c1nsc(N=C(Br)N(C)C)c1C#N
InChIInChI=1S/C10H13BrN4S/c1-6(2)8-7(5-12)9(16-14-8)13-10(11)15(3)4/h6H,1-4H3
InChIKeyVCBUBZADVWQAHE-UHFFFAOYSA-N
XLogP3.08
TPSA52.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl bromide?
The IUPAC name of N'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl bromide (CID 54384183) is N'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl bromide.
What is the SMILES notation for N'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl bromide?
The canonical SMILES for N'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl bromide is CC(C)c1nsc(N=C(Br)N(C)C)c1C#N.
What is the InChIKey of N'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl bromide?
The InChIKey is VCBUBZADVWQAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4S/c1-6(2)8-7(5-12)9(16-14-8)13-10(11)15(3)4/h6H,1-4H3.
What are the key properties of N'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl bromide?
N'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl bromide has a molecular weight of 301.21 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl bromide is sourced from PubChem (CID 54384183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).